Ca(Tl3Sb4)2
Alexandria ALEXAlex-ID: agm072993471 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_61_spg2
CaSb2 Tl2Sb Sb
2024-10-05 12:44:51.133517
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072993471).
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 agm072993471
data_agm072993471
_cell_length_a 8.02567
_cell_length_b 8.02567
_cell_length_c 8.02567
_cell_angle_alpha 80.00764
_cell_angle_beta 80.00764
_cell_angle_gamma 80.00764
_cell_volume 495.86995
_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 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.18964 0.58393 0.41624 1.00000
Tl2 Tl 0.41624 0.18964 0.58393 1.00000
Tl3 Tl 0.58393 0.41624 0.18964 1.00000
Tl4 Tl 0.81036 0.41607 0.58376 1.00000
Tl5 Tl 0.58376 0.81036 0.41607 1.00000
Tl6 Tl 0.41607 0.58376 0.81036 1.00000
Sb1 Sb 0.20669 0.20669 0.20669 1.00000
Sb2 Sb 0.79331 0.79331 0.79331 1.00000
Sb3 Sb 0.88234 0.09361 0.38441 1.00000
Sb4 Sb 0.38441 0.88234 0.09361 1.00000
Sb5 Sb 0.09361 0.38441 0.88234 1.00000
Sb6 Sb 0.11766 0.90639 0.61559 1.00000
Sb7 Sb 0.61559 0.11766 0.90639 1.00000
Sb8 Sb 0.90639 0.61559 0.11766 1.00000
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