Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB2_hP6_194_c_f-001

This structure originally had the label AB2_hP6_194_c_f. Calls to that address will be redirected here.

If you are using this page, please cite:
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)

Links to this page

https://aflow.org/p/A8HJ
or https://aflow.org/p/AB2_hP6_194_c_f-001
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Molybdenite (MoS$_{2}$, $C7$) Structure: AB2_hP6_194_c_f-001

Picture of Structure; Click for Big Picture
Prototype MoS$_{2}$
AFLOW prototype label AB2_hP6_194_c_f-001
Strukturbericht designation $C7$
Mineral name molybdenite
ICSD 105091
Pearson symbol hP6
Space group number 194
Space group symbol $P6_3/mmc$
AFLOW prototype command aflow --proto=AB2_hP6_194_c_f-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}$

Other compounds with this structure

BPt$_{2}$,  MoSe$_{2}$,  MoTe$_{2}$,  NbS$_{2}$,  NbSe$_{2}$,  ReS$_{2}$,  TaS$_{2}$,  TaSe$_{2}$,  WS$_{2}$,  WSe$_{2}$,  WTe$_{2}$



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

Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
$\mathbf{B_{1}}$ = $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ (2c) Mo I
$\mathbf{B_{2}}$ = $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ (2c) Mo I
$\mathbf{B_{3}}$ = $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ (4f) S I
$\mathbf{B_{4}}$ = $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4f) S I
$\mathbf{B_{5}}$ = $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ (4f) S I
$\mathbf{B_{6}}$ = $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ = $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ (4f) S I

References

  • B. Schönfeld, J. J. Huang, and S. C. Moss, Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and 3R-MoS$_2$, Acta Crystallogr. Sect. B 39, 404–407 (1983), doi:10.1107/S0108768183002645.

Found in

  • R. T. Downs and M. Hall-Wallace, The American Mineralogist Crystal Structure Database, Am. Mineral. 88, 247–250 (2003).

Prototype Generator

aflow --proto=AB2_hP6_194_c_f --params=$a,c/a,z_{2}$

Species:

Running:

Output: