Au2Nb3 Structure : A2B3_tI10_139_e_ae

Picture of Structure; Click for Big Picture
Prototype : Au2Nb3
AFLOW prototype label : A2B3_tI10_139_e_ae
Strukturbericht designation : None
Pearson symbol : tI10
Space group number : 139
Space group symbol : $I4/mmm$
AFLOW prototype command : aflow --proto=A2B3_tI10_139_e_ae
--params=
$a$,$c/a$,$z_{2}$,$z_{3}$


Other compounds with this structure

  • Os2Al3

  • (Schubert, 1960) listed the lattice constants in kX units. We used the conversion factor 1/1.00207789 to convert their units into Ångstroms (Arblaster, 1997).
  • When $c/a = 5$, $z_{2} = 1/5$ and $z_{3} = 2/5$, the atoms are on the sites of a body–centered cubic lattice.

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:

\[ \begin{array}{ccccccc} & & \mbox{Lattice Coordinates} & & \mbox{Cartesian Coordinates} &\mbox{Wyckoff Position} & \mbox{Atom Type} \\ \mathbf{B}_{1} & = & 0 \, \mathbf{a}_{1} + 0 \, \mathbf{a}_{2} + 0 \, \mathbf{a}_{3} & = & 0 \, \mathbf{\hat{x}} + 0 \, \mathbf{\hat{y}} + 0 \, \mathbf{\hat{z}} & \left(2a\right) & \mbox{Nb I} \\ \mathbf{B}_{2} & = & z_{2} \, \mathbf{a}_{1} + z_{2} \, \mathbf{a}_{2} & = & z_{2}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Au} \\ \mathbf{B}_{3} & = & -z_{2} \, \mathbf{a}_{1}-z_{2} \, \mathbf{a}_{2} & = & -z_{2}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Au} \\ \mathbf{B}_{4} & = & z_{3} \, \mathbf{a}_{1} + z_{3} \, \mathbf{a}_{2} & = & z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Nb II} \\ \mathbf{B}_{5} & = & -z_{3} \, \mathbf{a}_{1}-z_{3} \, \mathbf{a}_{2} & = & -z_{3}c \, \mathbf{\hat{z}} & \left(4e\right) & \mbox{Nb II} \\ \end{array} \]

References

  • K. Schubert, T. R. Anantharaman, H. O. K. Ata, H. G. Meissner, M. Pötzschke, W. Rossteutscher, and E. Stolz, Einige strukturelle Ergebnisse an metallischen Phasen (6), Naturwissenschaften 47, 512 (1960), doi:10.1007/BF00641115.

Found in

Geometry files


Prototype Generator

aflow --proto=A2B3_tI10_139_e_ae --params=

Species:

Running:

Output: