Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A3B4_mC14_12_ai_2i

  • M. J. Mehl, D. Hicks, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 1, Comp. Mat. Sci. 136, S1-S828 (2017). (doi=10.1016/j.commatsci.2017.01.017)
  • D. Hicks, M. J. Mehl, E. Gossett, C. Toher, O. Levy, R. M. Hanson, G. L. W. Hart, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 2, Comp. Mat. Sci. 161, S1-S1011 (2019). (doi=10.1016/j.commatsci.2018.10.043)
  • 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)

$\delta$–Ni3Sn4 ($D7_{a}$) Structure : A3B4_mC14_12_ai_2i

Picture of Structure; Click for Big Picture
Prototype : Ni3Sn4
AFLOW prototype label : A3B4_mC14_12_ai_2i
Strukturbericht designation : $D7_{a}$
Pearson symbol : mC14
Space group number : 12
Space group symbol : $C2/m$
AFLOW prototype command : aflow --proto=A3B4_mC14_12_ai_2i
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$


Other compounds with this structure

  • Cr3S4, Cr3Se4, Ni3Sn4, Fe3Se4, Ni3Se4, Ti3Se4, and V3Se4

Base-centered Monoclinic primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac12 \, b \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \cos\beta \, \mathbf{\hat{x}} + c \sin\beta \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \text{Ni I} \\ \mathbf{B}_{2} & = & x_{2} \, \mathbf{a}_{1} + x_{2} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Ni II} \\ \mathbf{B}_{3} & = & -x_{2} \, \mathbf{a}_{1}-x_{2} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(-x_{2}a-z_{2}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Ni II} \\ \mathbf{B}_{4} & = & x_{3} \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Sn I} \\ \mathbf{B}_{5} & = & -x_{3} \, \mathbf{a}_{1}-x_{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Sn I} \\ \mathbf{B}_{6} & = & x_{4} \, \mathbf{a}_{1} + x_{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Sn II} \\ \mathbf{B}_{7} & = & -x_{4} \, \mathbf{a}_{1}-x_{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4i\right) & \text{Sn II} \\ \end{array} \]

References

  • W. Jeitschko and B. Jaberg, Structure refinement of Ni3Sn4, Acta Crystallogr. Sect. B Struct. Sci. 38, 598–600 (1982), doi:10.1107/S056774088200346X.

Geometry files


Prototype Generator

aflow --proto=A3B4_mC14_12_ai_2i --params=

Species:

Running:

Output: