Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: AB3_mC16_15_e_cf

  • 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)

H3Cl (50 GPa) Structure: AB3_mC16_15_e_cf

Picture of Structure; Click for Big Picture
Prototype : H3Cl
AFLOW prototype label : AB3_mC16_15_e_cf
Strukturbericht designation : None
Pearson symbol : mC16
Space group number : 15
Space group symbol : $C2/c$
AFLOW prototype command : aflow --proto=AB3_mC16_15_e_cf
--params=
$a$,$b/a$,$c/a$,$\beta$,$y_{2}$,$x_{3}$,$y_{3}$,$z_{3}$


  • This structure was found via first-principles calculations. The data presented here was computed at a pressure of 50 GPa.

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} & = & \frac{1}{2} \, \mathbf{a}_{2} & = & \frac{1}{4}a \, \mathbf{\hat{x}} + \frac{1}{4}b \, \mathbf{\hat{y}} & \left(4c\right) & \text{H I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{1} + \frac{1}{2} \, \mathbf{a}_{3} & = & \left(\frac{1}{4}a+\frac{1}{2}c\cos\beta\right) \, \mathbf{\hat{x}}- \frac{1}{4}b \, \mathbf{\hat{y}} + \frac{1}{2}c\sin\beta \, \mathbf{\hat{z}} & \left(4c\right) & \text{H I} \\ \mathbf{B}_{3} & = & -y_{2} \, \mathbf{a}_{1} + y_{2} \, \mathbf{a}_{2} + \frac{1}{4} \, \mathbf{a}_{3} & = & \frac{1}{4}c\cos\beta \, \mathbf{\hat{x}} + y_{2}b \, \mathbf{\hat{y}} + \frac{1}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \text{Cl} \\ \mathbf{B}_{4} & = & y_{2} \, \mathbf{a}_{1}-y_{2} \, \mathbf{a}_{2} + \frac{3}{4} \, \mathbf{a}_{3} & = & \frac{3}{4}c\cos\beta \, \mathbf{\hat{x}}-y_{2}b \, \mathbf{\hat{y}} + \frac{3}{4}c\sin\beta \, \mathbf{\hat{z}} & \left(4e\right) & \text{Cl} \\ \mathbf{B}_{5} & = & \left(x_{3}-y_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}+y_{3}\right) \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \left(x_{3}a+z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \text{H II} \\ \mathbf{B}_{6} & = & \left(-x_{3}-y_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} - z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta - x_{3}a - z_{3}c\cos\beta\right) \, \mathbf{\hat{x}} + y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} - z_{3}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \text{H II} \\ \mathbf{B}_{7} & = & \left(-x_{3}+y_{3}\right) \, \mathbf{a}_{1} + \left(-x_{3}-y_{3}\right) \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \left(-x_{3}a-z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}}-z_{3}c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \text{H II} \\ \mathbf{B}_{8} & = & \left(x_{3}+y_{3}\right) \, \mathbf{a}_{1} + \left(x_{3}-y_{3}\right) \, \mathbf{a}_{2} + \left(\frac{1}{2} +z_{3}\right) \, \mathbf{a}_{3} & = & \left(\frac{1}{2}c\cos\beta +x_{3}a + z_{3}c\cos\beta\right) \, \mathbf{\hat{x}}-y_{3}b \, \mathbf{\hat{y}} + \left(\frac{1}{2} +z_{3}\right)c\sin\beta \, \mathbf{\hat{z}} & \left(8f\right) & \text{H II} \\ \end{array} \]

References

  • D. Duan, X. Huang, F. Tian, Y. Liu, D. Li, H. Yu, B. Liu, W. Tian, and T. Cui, Predicted Formation of H3+ in Solid Halogen Polyhydrides at High Pressures, J. Phys. Chem. A 119, 11059–11065 (2015), doi:10.1021/acs.jpca.5b08183.

Geometry files


Prototype Generator

aflow --proto=AB3_mC16_15_e_cf --params=

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