Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A2B_mC12_15_f_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)

ThC2 ($C_{g}$) Structure : A2B_mC12_15_f_e

Picture of Structure; Click for Big Picture
Prototype : C2Th
AFLOW prototype label : A2B_mC12_15_f_e
Strukturbericht designation : $C_{g}$
Pearson symbol : mC12
Space group number : 15
Space group symbol : $C2/c$
AFLOW prototype command : aflow --proto=A2B_mC12_15_f_e
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{1}$,$x_{2}$,$y_{2}$,$z_{2}$


Other compounds with this structure

  • YbS2 and BaS2


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:

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

References

  • A. L. Bowman, N. H. Krikorian, G. P. Arnold, T. C. Wallace, and N. G. Nereson, The Crystal Structure of ThC2, Acta Crystallogr. Sect. B Struct. Sci. 24, 1121–1123 (1968), doi:10.1107/S056774086800378X.

Geometry files


Prototype Generator

aflow --proto=A2B_mC12_15_f_e --params=

Species:

Running:

Output: