Al4Ba ($D1_{3}$) Structure: A4B_tI10_139_de_a

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Prototype : Al4Ba
AFLOW prototype label : A4B_tI10_139_de_a
Strukturbericht designation : $D1_{3}$
Pearson symbol : tI10
Space group number : 139
Space group symbol : $\mbox{I4/mmm}$
AFLOW prototype command : aflow --proto=A4B_tI10_139_de_a
--params=
$a$,$c/a$,$z_3$


Other compounds with this structure

  • BaGa4, BaIn4, CaAl4, CaGa4, CeAl4, KIn4, LaAl4, NdAl4, PrAl4, SmAl4, SrAl4, SrGa4, ThZn4, TlGa4, and YAl4

  • Removing the Al–I atoms transforms this to the MoSi2 (C11b) structure. BaAl$_{4}$ is the parent structure of a number of ternary compounds: (Shatruk, 2019) ThCr$_{2}$Si$_{2}$, space group $I4/mmm$ #139, with $c/a \lessapprox 3$. TlCo$_{2}$S$_{2}$, also space group $I4/mmm$ #139 but with $c/a > 3$. CaBe$_{2}$Ge$_{2}$, space group $P4/nmm$ #129. BaNiSn$_{3}$, space group $I4mm$ #107.

Body-centered Tetragonal primitive vectors:

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

Basis vectors:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B_1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \mathbf{\hat{x}} + 0 \mathbf{\hat{y}} + 0 \mathbf{\hat{z}} & \left(2a\right) & \mbox{Ba} \\ \mathbf{B_2} & =& \frac34 \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \frac12 \, a \, \mathbf{\hat{y}} + \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \mbox{Al I} \\ \mathbf{B_3} & =& \frac14 \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \frac12 \, a \, \mathbf{\hat{x}} + \frac14 \, c \, \mathbf{\hat{z}}& \left(4d\right) & \mbox{Al I} \\ \mathbf{B_4} & =& z_3 \, \mathbf{a}_{1} + z_3 \, \mathbf{a}_{2}& =& z_3 \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{Al II} \\ \mathbf{B_5} & =& - z_3 \, \mathbf{a}_{1} - z_3 \, \mathbf{a}_{2}& =& - z_3 \, c \, \mathbf{\hat{z}}& \left(4e\right) & \mbox{Al II} \\ \end{array} \]

References

  • K. R. Andress and E. Alberti, Röntgenographische Untersuchung der Legierungsreihe Aluminium–Barium, Z. Metallkd. 27, 126–128 (1935).
  • M. Shatruk, 2Si2 structure type: The “perovskite” of intermetallics, J. Solid State Chem. 272, 198–209 (2019).

Found in

  • P. Villars and L. Calvert, Pearson's Handbook of Crystallographic Data for Intermetallic Phases (ASM International, Materials Park, OH, 1991), 2nd edn., pp. 670.

Geometry files


Prototype Generator

aflow --proto=A4B_tI10_139_de_a --params=

Species:

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