SeTl ($B37$) Structure: AB_tI16_140_ab_h

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Prototype : SeTl
AFLOW prototype label : AB_tI16_140_ab_h
Strukturbericht designation : $B37$
Pearson symbol : tI16
Space group number : 140
Space group symbol : $\mbox{I4/mcm}$
AFLOW prototype command : aflow --proto=AB_tI16_140_ab_h
--params=
$a$,$c/a$,$x_{3}$


Other compounds with this structure

  • AlKTe2, AlNaSe2, AlNaTe2, GaNaTe2, InKTe2, InS2Te, InNaTe2, GaTe2Tl


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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & =& \frac14 \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2}& =& \frac14 \, c \, \mathbf{\hat{z}}& \left(4a\right) & \mbox{Se I} \\ \mathbf{B}_{2} & =& \frac34 \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2}& =& \frac34 \, c \, \mathbf{\hat{z}}& \left(4a\right) & \mbox{Se I} \\ \mathbf{B}_{3} & =&\frac34 \, \mathbf{a}_{1} + \frac14 \, \mathbf{a}_{2}+ \frac12 \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{y}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4b\right) & \mbox{Se II} \\ \mathbf{B}_{4} & =&\frac14 \, \mathbf{a}_{1} + \frac34 \, \mathbf{a}_{2}+ \frac12 \, \mathbf{a}_{3}& =&\frac12 \, a \, \mathbf{\hat{x}}+ \frac14 \, c \, \mathbf{\hat{z}}& \left(4b\right) & \mbox{Se II} \\ \mathbf{B}_{5} & =& \left(\frac12 + x_{3}\right) \, \mathbf{a}_{1} + x_{3} \, \mathbf{a}_{2} + \left(\frac12 + 2 x_{3}\right) \, \mathbf{a}_{3}& =& x_{3} \, a \, \mathbf{\hat{x}} + \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{y}}& \left(8h\right) & \mbox{Tl} \\ \mathbf{B}_{6} & =& \left(\frac12 - x_{3}\right) \, \mathbf{a}_{1} - x_{3} \, \mathbf{a}_{2} + \left(\frac12 - 2 x_{3}\right) \, \mathbf{a}_{3}& =& - x_{3} \, a \, \mathbf{\hat{x}} + \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{y}}& \left(8h\right) & \mbox{Tl} \\ \mathbf{B}_{7} & =& x_{3} \, \mathbf{a}_{1} + \left(\frac12 - x_{3}\right) \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \left(\frac12 - x_{3}\right) \, a \, \mathbf{\hat{x}} + x_{3} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \mbox{Tl} \\ \mathbf{B}_{8} & =& - x_{3} \, \mathbf{a}_{1} + \left(\frac12 + x_{3}\right) \, \mathbf{a}_{2} + \frac12 \, \mathbf{a}_{3}& =& \left(\frac12 + x_{3}\right) \, a \, \mathbf{\hat{x}} - x_{3} \, a \, \mathbf{\hat{y}}& \left(8h\right) & \mbox{Tl} \\ \end{array} \]

References

  • R. R. Yadav, R. P. Ram, and S. Bhan, On the Thallium–Selenium–Tellurium System, Z. Metallkd. 67, 173–177 (1976).

Found in

  • P. Villars, Material Phases Data System ((MPDS), CH–6354 Vitznau, Switzerland, 2014). Accessed through the Springer Materials site.

Geometry files


Prototype Generator

aflow --proto=AB_tI16_140_ab_h --params=

Species:

Running:

Output: