$D0_{13}$ (AlCl3) (obsolete) Structure : AB3_hP4_164_b_ad

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Prototype : AlCl3
AFLOW prototype label : AB3_hP4_164_b_ad
Strukturbericht designation : $D0_{13}$
Pearson symbol : hP4
Space group number : 164
Space group symbol : $P\bar{3}m1$
AFLOW prototype command : aflow --proto=AB3_hP4_164_b_ad
--params=
$a$,$c/a$,$z_{3}$



Trigonal Hexagonal primitive vectors:

\[ \begin{array}{ccc} \mathbf{a}_1 & = & \frac12 \, a \, \mathbf{\hat{x}} - \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_2 & = & \frac12 \, a \, \mathbf{\hat{x}} + \frac{\sqrt3}2 \, a \, \mathbf{\hat{y}} \\ \mathbf{a}_3 & = & c \, \mathbf{\hat{z}} \\ \end{array} \]

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(1a\right) & \mbox{Cl I} \\ \mathbf{B}_{2} & = & \frac{1}{2} \, \mathbf{a}_{3} & = & \frac{1}{2}c \, \mathbf{\hat{z}} & \left(1b\right) & \mbox{Al} \\ \mathbf{B}_{3} & = & \frac{1}{3} \, \mathbf{a}_{1} + \frac{2}{3} \, \mathbf{a}_{2} + z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}} + \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}} + z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{Cl II} \\ \mathbf{B}_{4} & = & \frac{2}{3} \, \mathbf{a}_{1} + \frac{1}{3} \, \mathbf{a}_{2}-z_{3} \, \mathbf{a}_{3} & = & \frac{1}{2}a \, \mathbf{\hat{x}}- \frac{1}{2\sqrt{3}}a \, \mathbf{\hat{y}}-z_{3}c \, \mathbf{\hat{z}} & \left(2d\right) & \mbox{Cl II} \\ \end{array} \]

References

  • C. Gottfried and F. Schossberger, eds., Strukturbericht Band III 1933–1935 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).
  • J. A. A. Ketelaar, Die Kristallstruktur der Aluminiumhalogenide II. Die Kristallstruktur von AlCl3, Zeitschrift für Kristallographie – Crystalline Materials 90, 237–255 (1935), doi:10.1524/zkri.1935.90.1.237.

Found in

  • C. Hermann, O. Lohrmann, and H. Philipp, eds., Strukturbericht Band II 1928–1932 (Akademische Verlagsgesellschaft M. B. H., Leipzig, 1937).

Geometry files


Prototype Generator

aflow --proto=AB3_hP4_164_b_ad --params=

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