Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A3B_mP8_11_3e_e-001

This structure originally had the label A3B_mP8_11_3e_e. Calls to that address will be redirected here.

If you are using this page, please cite:
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)

Links to this page

https://aflow.org/p/54KB
or https://aflow.org/p/A3B_mP8_11_3e_e-001
or PDF Version

ZrSe$_{3}$ Structure: A3B_mP8_11_3e_e-001

Picture of Structure; Click for Big Picture
Prototype Se$_{3}$Zr
AFLOW prototype label A3B_mP8_11_3e_e-001
ICSD 652229
Pearson symbol mP8
Space group number 11
Space group symbol $P2_1/m$
AFLOW prototype command aflow --proto=A3B_mP8_11_3e_e-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}$

Other compounds with this structure

HfS$_{3}$,  HfSe$_{3}$,  HfTe$_{3}$,  NbTe$_{3}$,  TaS$_{2}$,  TaSe$_{3}$,  TiS$_{3}$,  US$_{3}$,  ZrS$_{3}$,  ZrTe$_{3}$


\[ \begin{array}{ccc} \mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}} \end{array}\]

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $x_{1} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ = $\left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se I
$\mathbf{B_{2}}$ = $- x_{1} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ = $- \left(a x_{1} + c z_{1} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se I
$\mathbf{B_{3}}$ = $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se II
$\mathbf{B_{4}}$ = $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se II
$\mathbf{B_{5}}$ = $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ = $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se III
$\mathbf{B_{6}}$ = $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ = $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Se III
$\mathbf{B_{7}}$ = $x_{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ = $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Zr I
$\mathbf{B_{8}}$ = $- x_{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ = $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ (2e) Zr I

References

  • S. Furuseth, L. Brattås, and A. Kjekshus, On the Crystal Structures of TiS$_{3}$, ZrS$_{3}$, ZrSe$_{3}$, ZrTe$_{3}$, HfS$_{3}$, and HfSe$_{3}$, Acta Chem. Scand. A 29, 623–631 (1975), doi:10.3891/acta.chem.scand.29a-0623.

Prototype Generator

aflow --proto=A3B_mP8_11_3e_e --params=$a,b/a,c/a,\beta,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4}$

Species:

Running:

Output: