Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: ABC_hP9_189_f_bc_g-003

This structure previously used the label(s) ABC_hP9_189_g_ad_f. Calls to these addresses will be redirected here.

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ZrNiAl Structure: ABC_hP9_189_f_bc_g-003

Picture of Structure; Click for Big Picture
Prototype AlNiZr
AFLOW prototype label ABC_hP9_189_f_bc_g-003
ICSD 152131
CCDC 1668900
Pearson symbol hP9
Space group number 189
Space group symbol $P\overline{6}2m$
AFLOW prototype command aflow --proto=ABC_hP9_189_f_bc_g-003
--params=$a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}$

Other compounds with this structure

AgAsCa,  AgCaAs,  AgDyGe,  AgDySi,  AgErGe,  AgErSi,  AgGdGe,  AgGdSi,  AgLuSi,  AgMgY,  AgMgYSi,  AgSiYb,  AgSmSi,  AgTmSi,  AgYSi,  AgYbGe,  AgYbSi,  AlCeCu,  AlCeNi,  AlCePd,  AlCoPu,  AlCoTh,  AlCoU,  AlCuDy,  AlCuEr,  AlCuGd,  AlCuHo,  AlCuLu,  AlCuNd,  AlCuPr,  AlCuSm,  AlCuTb,  AlCuTm,  AlCuY,  AlCuYb,  AlDyNi,  AlErNi,  AlFeU,  AlGdNi,  AlHfNi,  AlHfPt,  AlHoNi,  AlIrTh,  AlIrU,  AlLuNi,  AlNdNi,  AlNiPr,  AlNiPu,  AlNiSm,  AlNiTb,  AlNiTh,  AlNiTm,  AlNiU,  AlNiY,  AlNiYb,  AlNiZr,  AlPdTh,  AlPtTh,  AlPtU,  AlPtZr,  AlRhTh,  AlRhU,  AlRuU,  AsCoCr,  AuCeIn,  AuDyIn,  AuErIn,  AuGdIn,  AuHoIn,  AuInLa,  AuInLu,  AuInNd,  AuInPr,  AuInSm,  AuInTb,  AuInTm,  AuInY,  AuInYb,  CaAgAs,  CaAgP,  CaCdGe,  CaCdPb,  CaCdSn,  CaPbPd,  CdCeCu,  CdCePd,  CdCuDy,  CdCuGd,  CdCuPr,  CdCuSm,  CdDyGa,  CdErGa,  CdGaGd,  CdGaNd,  CdGaPr,  CdGaSm,  CdGdPd,  CdLaPd,  CdPdPr,  CdPdSm,  CeAgMg,  CeAuCd,  CeAuIn,  CeCuAl,  CeCuIn,  CeCuMg,  CeGaNi,  CeInNi,  CeInPd,  CeInPt,  CeInRh,  CeIrIn,  CeIrSn,  CeMgGa,  CeMgIn,  CeMgTl,  CeNiGa,  CeNiIn,  CeNiZn,  CePdAl,  CePdIn,  CePdMg,  CePdSn,  CePdTl,  CePdZn,  CePtCd,  CePtIn,  CePtMg,  CePtSn,  CeRhPb,  CeRhSn,  CeRuSn,  CoGaPu,  CoGaTh,  CoGaU,  CoGeTi,  CoHfSn,  CoNiAs,  CoNiP,  CoSnTh,  CoSnU,  CoSnZr,  CrCoAs,  CrFeAs,  CrNiAs,  CrNiP,  CrPdAs,  CrPdP,  CrRhAs,  CrTiAs,  CuDyIn,  CuErIn,  CuGdIn,  CuGeSc,  CuHoIn,  CuInLa,  CuInLu,  CuInNd,  CuInPr,  CuInSm,  CuInTb,  CuInTm,  CuInY,  CuScGe,  CuScSi,  DyAgGe,  DyAuIn,  DyCuAl,  DyCuIn,  DyGaMn,  DyInNi,  DyInPd,  DyInPt,  DyInRh,  DyIrIn,  DyLiGe,  DyMgIn,  DyNiAl,  DyNiIn,  DyNiSn,  DyNiZn,  DyPdZn,  DyPtIn,  DyPtMg,  DyPtSn,  DyRhBi,  DyRhSn,  ErAgGe,  ErAgPb,  ErAgSn,  ErAuIn,  ErCuAl,  ErCuIn,  ErInNi,  ErInPd,  ErInPt,  ErInRh,  ErIrIn,  ErIrSn,  ErLiGe,  ErNiAl,  ErNiIn,  ErNiZn,  ErPdIn,  ErPdSn,  ErPdZn,  ErPtIn,  ErPtSn,  ErRhIn,  ErRhSn,  FeCoAs,  FeCrAs,  FeGaU,  FeGeHf,  FeNbB,  FeNiAs,  FeNiP,  FeRhAs,  FeRhP,  FeTaB,  FeTiAs,  GaGdMn,  GaHfNi,  GaHfPt,  GaHoMn,  GaIrTh,  GaIrU,  GaMnTb,  GaNiPu,  GaNiTh,  GaNiU,  GaNiZr,  GaPdSc,  GaPdU,  GaPtTh,  GaPtU,  GaPtZr,  GaPuRh,  GaRhTh,  GaRhU,  GaRuU,  GdAgGe,  GdAuMg,  GdCuAl,  GdCuIn,  GdCuMg,  GdInNi,  GdInPd,  GdInPt,  GdInRh,  GdIrIn,  GdMgGa,  GdMgIn,  GdNiAl,  GdNiIn,  GdNiSn,  GdNiZn,  GdPdAl,  GdPdCd,  GdPdIn,  GdPdMg,  GdPdTl,  GdPdZn,  GdPtMg,  GdPtPb,  GdPtSn,  GdRhSn,  GeHfMn,  GeHfOs,  GeHfRh,  GeHfRu,  GeMnNb,  GeMnRh,  GeMnSc,  GeMnTa,  GeOsZr,  HfCoSn,  HfFeGe,  HfIrSn,  HfMoP,  HfNiAl,  HfNiGa,  HfOsAs,  HfOsP,  HfOsSi,  HfReSi,  HfRhSn,  HfRuAs,  HfRuP,  HfRuSi,  HgPdSm,  HoAgGe,  HoAuIn,  HoAuMg,  HoCuAl,  HoCuIn,  HoInNi,  HoInPd,  HoIrIn,  HoIrSn,  HoLiGe,  HoMgIn,  HoNiAl,  HoNiIn,  HoPdIn,  HoPdSn,  HoPdZn,  HoPtIn,  HoPtMg,  HoPtSn,  HoRhIn,  HoRhSn,  InLaNi,  InLaPd,  InLaPt,  InLaRh,  InLuPt,  InNdNi,  InNdPd,  InNdPt,  InNdRh,  InNiPr,  InNiSm,  InNiTb,  InNiTh,  InNiTm,  InNiY,  InPdPr,  InPdSm,  InPdTb,  InPdTh,  InPdTm,  InPdU,  InPdY,  InPdYb,  InPtTh,  InPtTm,  InPtU,  InPtY,  InRhU,  InRhY,  IrGaU,  IrLuSn,  IrNpSn,  IrSnTm,  IrSnU,  IrSnYb,  IrSnZr,  LaAuCd,  LaAuMg,  LaMgGa,  LaMgTl,  LaNiIn,  LaNiZn,  LaPdIn,  LaPdSn,  LaPdTl,  LaPtSn,  LaRhPb,  LaRhSn,  LiGdGe,  LiYGe,  LiYSi,  LuAgPb,  LuAgSn,  LuCuAl,  LuInNi,  LuNiAl,  LuNiPb,  LuPdSn,  LuPdZn,  LuPtSn,  LuRuGe,  MgPbYb,  MgPdY,  MgSnYb,  MnFeAs,  MnNiAs,  MnNiP,  MnPdAs,  MnPdGe,  MnPdP,  MnRhAs,  MnRhP,  MnRuAs,  MnTaSi,  MnTiAs,  MnTiSi,  MoNiP,  NaBaBi,  NaBaP,  NaSrAs,  NaSrP,  NbCrGe,  NbCrSi,  NbMnGe,  NbMnSi,  NbReSi,  NdAgMg,  NdCuAl,  NdCuIn,  NdLiGe,  NdMgGa,  NdNiAl,  NdNiIn,  NdPdIn,  NdPdSn,  NdPdTl,  NdPdZn,  NdPtMg,  NdPtSn,  NdRhSn,  NiCoP,  NiGaTh,  NiGaU,  NiMoP,  NiPdAs,  NiPdP,  NiPdSi,  NiPrZn,  NiRhP,  NiSmZn,  NiWP,  OsTiP,  OsZrAs,  OsZrP,  PbPdY,  PdMnGe,  PdPrTl,  PdPrZn,  PdSmTl,  PdSmZn,  PdSnTm,  PdTbTl,  PdTiAs,  PdTlYb,  PrAuMg,  PrCuAl,  PrLiGe,  PrMgGa,  PrNiIn,  PrNiSn,  PrPdIn,  PrPdSn,  PrPdZn,  PrPtMg,  PrPtSn,  PrRhIn,  PrRhSn,  PtGaU,  PtScSn,  PtSnTb,  PtSnTm,  PtSnU,  PtSnY,  PtSnYb,  ReSiTa,  ReSiZr,  RhGaU,  RhMnAs,  RhSmSn,  RhSnTb,  RhSnTh,  RhSnTm,  RhSnU,  RhSnY,  RhSnYb,  RhSnZr,  RuSbU,  RuSiZr,  RuSnU,  RuZrAs,  RuZrP,  RuZrSi,  ScAgGe,  ScCuGe,  ScCuSi,  ScFeGe,  ScIrP,  ScMnGe,  ScMnSi,  ScNiSn,  ScOsGe,  ScPdGe,  ScPtSn,  ScRhGe,  ScRuGe,  ScRuP,  ScRuSi,  SmCuAl,  SmIrIn,  SmLiGe,  SmMgGa,  SmMgIn,  SmMgTl,  SmNiAl,  SmNiIn,  SmPdZn,  SmPtIn,  SmPtMg,  SmPtSn,  SmRhIn,  TaFeB,  TbAgGe,  TbAuIn,  TbCuAl,  TbCuIn,  TbIrIn,  TbLiGe,  TbNiAl,  TbNiIn,  TbNiZn,  TbPdAl,  TbPdZn,  TbPtIn,  TbRhIn,  ThCoSn,  ThRhAl,  TiAsRu,  TiCoGe,  TiCoSi,  TiCrP,  TiFeP,  TiFeSi,  TiPdGe,  TiRuP,  TmAgGe,  TmAgPb,  TmAgSi,  TmAgSn,  TmCuAl,  TmMgGa,  TmMgIn,  TmMnGe,  TmNiAl,  TmNiIn,  TmPdIn,  TmPdZn,  TmPtIn,  TmRhIn,  TmRhSn,  UAlFe,  UAlIr,  UAlRh,  UAlRu,  UCoAl,  UCoGa,  UCoSn,  UGaCo,  UGaFe,  UGaNi,  UGaRu,  UIrSn,  UNiAl,  UNiGa,  UNiZn,  UPtAl,  URhAl,  URhSn,  URuSn,  YAgPb,  YCuAl,  YCuIn,  YCuMg,  YMgAl,  YMgGa,  YMgIn,  YMgTl,  YMgZn,  YPdAl,  YPdZn,  YPtIn,  YPtMg,  YbAgGe,  YbCdGe,  YbCdPb,  YbCdSn,  YbLiGe,  YbMgSn,  YbMnGe,  YbPdAs,  YbPdIn,  YbPdSn,  YbPtIn,  YbPtSn,  YbRhSn,  ZrIrSn,  ZrMoP,  ZrNiAl,  ZrNiGa,  ZrRuAs,  ZrRuSi,  BSi$_{2}$Ni$_{6}$


  • This a the ternary form of Barringerite (Fe$_{2}$P). While (Shved, 2019) placed the nickel atoms on the (1a) and (2d) sites, as in Fe$_{2}$P, we have shifted to origin by $\frac12 c \hat{z}$ to place them on the (1b) and (2c) sites. Otherwise the structures are nearly identical.
  • When the atomic species on the (1b) and (2c) sites are different we have the quaternary version of this structure, Tb$_{3}$Mn$_{3}$Ga$_{2}$Si.
  • (Shved, 2019) found evidence of 6-10% mixing between the Ni-II (2d) and Al (3g) sites.
  • (Shved, 2019) has no entry in the ICSD, so we reference the ZrNiAl entry from (Zumdick, 1999).

\[ \begin{array}{ccc} \mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}c \,\mathbf{\hat{z}}$ (1b) Ni I
$\mathbf{B_{2}}$ = $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ (2c) Ni II
$\mathbf{B_{3}}$ = $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}$ (2c) Ni II
$\mathbf{B_{4}}$ = $x_{3} \, \mathbf{a}_{1}$ = $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ (3f) Al I
$\mathbf{B_{5}}$ = $x_{3} \, \mathbf{a}_{2}$ = $\frac{1}{2}a x_{3} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{3} \,\mathbf{\hat{y}}$ (3f) Al I
$\mathbf{B_{6}}$ = $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ = $- a x_{3} \,\mathbf{\hat{x}}$ (3f) Al I
$\mathbf{B_{7}}$ = $x_{4} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a x_{4} \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ (3g) Zr I
$\mathbf{B_{8}}$ = $x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a x_{4} \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a x_{4} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ (3g) Zr I
$\mathbf{B_{9}}$ = $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ = $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ (3g) Zr I

References

  • O. Shved, L. P. Salamakha, S. Mudry, O. Sologub, P. F. Rogl, and E. Bauer, Zr-based nickel aluminides: crystal structure and electronic properties, J. Alloys Compd. p. 153326 (2019), doi:10.1016/j.jallcom.2019.153326. In press.
  • M. F. Zumdick, R.-D. Hoffmann, and R. Pöttgen, The Intermetallic Zirconium Compounds ZrNiAl, ZrRhSn, and ZrPtGa - Structural Distortions and Metal-Metal Bonding in Fe$_{2}$P Related Compounds, Z. Naturforsch. B 54, 45–53 (1999), doi:10.1515/znb-1999-0111.

First cited in

  • D. Hicks, M.J. Mehl, M. Esters, C. Oses, O. Levy, G.L.W. Hart, C. Toher, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 3, Comp. Mat. Sci. 199, 110450 (2021). (doi=10.1016/j.commatsci.2021.110450)

Geometry files


Prototype Generator

aflow --proto=ABC_hP9_189_f_bc_g --params=$a,c/a,x_{3},x_{4}$

Species:

Running:

Output: