CaTl2In6Au
Alexandria ALEXAlex-ID: agm071550722 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2690_spg212
CaIn2Au Tl6In In
2024-09-09 10:09:58.652772
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071550722).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm071550722
data_agm071550722
_cell_length_a 10.32914
_cell_length_b 10.32914
_cell_length_c 10.32914
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1102.02908
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.12500 0.12500 0.12500 1.00000
Ca2 Ca 0.37500 0.87500 0.62500 1.00000
Ca3 Ca 0.87500 0.62500 0.37500 1.00000
Ca4 Ca 0.62500 0.37500 0.87500 1.00000
Tl1 Tl 0.91122 0.91122 0.91122 1.00000
Tl2 Tl 0.58878 0.08878 0.41122 1.00000
Tl3 Tl 0.08878 0.41122 0.58878 1.00000
Tl4 Tl 0.41122 0.58878 0.08878 1.00000
Tl5 Tl 0.16122 0.66122 0.83878 1.00000
Tl6 Tl 0.33878 0.33878 0.33878 1.00000
Tl7 Tl 0.66122 0.83878 0.16122 1.00000
Tl8 Tl 0.83878 0.16122 0.66122 1.00000
In1 In 0.41381 0.22699 0.62766 1.00000
In2 In 0.08619 0.77301 0.12766 1.00000
In3 In 0.58619 0.72699 0.87234 1.00000
In4 In 0.91381 0.27301 0.37234 1.00000
In5 In 0.62766 0.41381 0.22699 1.00000
In6 In 0.12766 0.08619 0.77301 1.00000
In7 In 0.87234 0.58619 0.72699 1.00000
In8 In 0.37234 0.91381 0.27301 1.00000
In9 In 0.22699 0.62766 0.41381 1.00000
In10 In 0.77301 0.12766 0.08619 1.00000
In11 In 0.72699 0.87234 0.58619 1.00000
In12 In 0.27301 0.37234 0.91381 1.00000
In13 In 0.47699 0.16381 0.12234 1.00000
In14 In 0.02301 0.83619 0.62234 1.00000
In15 In 0.97699 0.33619 0.87766 1.00000
In16 In 0.52301 0.66381 0.37766 1.00000
In17 In 0.66381 0.37766 0.52301 1.00000
In18 In 0.33619 0.87766 0.97699 1.00000
In19 In 0.83619 0.62234 0.02301 1.00000
In20 In 0.16381 0.12234 0.47699 1.00000
In21 In 0.87766 0.97699 0.33619 1.00000
In22 In 0.37766 0.52301 0.66381 1.00000
In23 In 0.12234 0.47699 0.16381 1.00000
In24 In 0.62234 0.02301 0.83619 1.00000
Au1 Au 0.62500 0.62500 0.62500 1.00000
Au2 Au 0.87500 0.37500 0.12500 1.00000
Au3 Au 0.37500 0.12500 0.87500 1.00000
Au4 Au 0.12500 0.87500 0.37500 1.00000
