Al4Ba (D13) Structure: A4B_tI10_139_de_a
| 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,
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.