Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A3B_mP8_11_3e_e

  • 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)

ZrSe3 Structure : A3B_mP8_11_3e_e

Picture of Structure; Click for Big Picture
Prototype : Se3Zr
AFLOW prototype label : A3B_mP8_11_3e_e
Strukturbericht designation : None
Pearson symbol : mP8
Space group number : 11
Space group symbol : $P2_{1}/m$
AFLOW prototype command : aflow --proto=A3B_mP8_11_3e_e
--params=
$a$,$b/a$,$c/a$,$\beta$,$x_{1}$,$z_{1}$,$x_{2}$,$z_{2}$,$x_{3}$,$z_{3}$,$x_{4}$,$z_{4}$


Other compounds with this structure

  • HfS3, HfSe3, HfTe3, TaSe3, TiS3, ZrS3, and ZrTe3

Simple Monoclinic primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \text{Lattice Coordinates} & & \text{Cartesian Coordinates} &\text{Wyckoff Position} & \text{Atom Type} \\ \mathbf{B}_{1} & = & x_{1} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{1} \, \mathbf{a}_{3} & = & \left(x_{1}a+z_{1}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{1}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se I} \\ \mathbf{B}_{2} & = & -x_{1} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{1} \, \mathbf{a}_{3} & = & \left(-x_{1}a-z_{1}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{1}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se I} \\ \mathbf{B}_{3} & = & x_{2} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{2} \, \mathbf{a}_{3} & = & \left(x_{2}a+z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se II} \\ \mathbf{B}_{4} & = & -x_{2} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{2} \, \mathbf{a}_{3} & = & \left(-x_{2}a-z_{2}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{2}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se II} \\ \mathbf{B}_{5} & = & x_{3} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se III} \\ \mathbf{B}_{6} & = & -x_{3} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Se III} \\ \mathbf{B}_{7} & = & x_{4} \, \mathbf{a}_{1} + \frac{1}{4} \, \mathbf{a}_{2} + z_{4} \, \mathbf{a}_{3} & = & \left(x_{4}a+z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} + z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Zr} \\ \mathbf{B}_{8} & = & -x_{4} \, \mathbf{a}_{1} + \frac{3}{4} \, \mathbf{a}_{2}-z_{4} \, \mathbf{a}_{3} & = & \left(-x_{4}a-z_{4}c\cos\beta\right) \, \mathbf{\hat{x}} + \frac{3}{4}b \, \mathbf{\hat{y}}-z_{4}c\sin\beta \, \mathbf{\hat{z}} & \left(2e\right) & \text{Zr} \\ \end{array} \]

References

  • S. Furuseth, L. Brattås, and A. Kjekshus, On the Crystal Structures of TiS3, ZrS3, ZrSe3, ZrTe3, HfS3, and HfSe3, Acta Chem. Scand. 29a, 623–631 (1975), doi:10.3891/acta.chem.scand.29a-0623.

Geometry files


Prototype Generator

aflow --proto=A3B_mP8_11_3e_e --params=

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