Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB_oP8_58_g_g

  • 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)

InS Structure : AB_oP8_58_g_g

Picture of Structure; Click for Big Picture
Prototype : InS
AFLOW prototype label : AB_oP8_58_g_g
Strukturbericht designation : None
Pearson symbol : oP8
Space group number : 58
Space group symbol : $Pnnm$
AFLOW prototype command : aflow --proto=AB_oP8_58_g_g
--params=
$a$,$b/a$,$c/a$,$x_{1}$,$y_{1}$,$x_{2}$,$y_{2}$


Simple Orthorhombic primitive vectors:

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

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} + y_{1} \, \mathbf{a}_{2} & = & x_{1}a \, \mathbf{\hat{x}} + y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{In} \\ \mathbf{B}_{2} & = & -x_{1} \, \mathbf{a}_{1}-y_{1} \, \mathbf{a}_{2} & = & -x_{1}a \, \mathbf{\hat{x}}-y_{1}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{In} \\ \mathbf{B}_{3} & = & \left(\frac{1}{2} - x_{1}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{1}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{1}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{1}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4g\right) & \text{In} \\ \mathbf{B}_{4} & = & \left(\frac{1}{2} +x_{1}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{1}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{1}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{1}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4g\right) & \text{In} \\ \mathbf{B}_{5} & = & x_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} & = & x_{2}a \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{S} \\ \mathbf{B}_{6} & = & -x_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} & = & -x_{2}a \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} & \left(4g\right) & \text{S} \\ \mathbf{B}_{7} & = & \left(\frac{1}{2} - x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} +y_{2}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2}-x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2} +y_{2}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4g\right) & \text{S} \\ \mathbf{B}_{8} & = & \left(\frac{1}{2} +x_{2}\right) \, \mathbf{a}_{1} + \left(\frac{1}{2} - y_{2}\right) \, \mathbf{a}_{2} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{2} +x_{2}\right)a \, \mathbf{\hat{x}} + \left(\frac{1}{2}-y_{2}\right)b \, \mathbf{\hat{y}} + \frac{1}{2}c \, \mathbf{\hat{z}} & \left(4g\right) & \text{S} \\ \end{array} \]

References

  • K. Schubert, E. Dörre, and E. Günzel, Kristallchemische Ergebnisse an Phasen aus B–Elementen, Naturwissenschaften 41, 448 (1954), doi:10.1007/BF00628872.

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn.

Geometry files


Prototype Generator

aflow --proto=AB_oP8_58_g_g --params=

Species:

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