Ca3TaTl3Te8
Alexandria ALEXAlex-ID: agm004699062 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_3_spg12
TaTe4 TaTe2 CaTe Tl2Te
2023-02-08 09:25:13.847512
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004699062).
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 agm004699062
data_agm004699062
_cell_length_a 9.01179
_cell_length_b 9.01157
_cell_length_c 9.23164
_cell_angle_alpha 119.22464
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00082
_cell_volume 536.24336
_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 0.50000 0.00000 0.50000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
Ca3 Ca 0.00000 0.50000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.50000 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.00000 0.50000 0.00000 1.00000
Tl3 Tl 0.50000 0.50000 0.00000 1.00000
Te1 Te 0.25862 0.51725 0.27597 1.00000
Te2 Te 0.74138 0.48275 0.72403 1.00000
Te3 Te 0.78105 0.56210 0.28452 1.00000
Te4 Te 0.21895 0.43790 0.71548 1.00000
Te5 Te 0.78106 0.00337 0.28459 1.00000
Te6 Te 0.21894 0.99663 0.71541 1.00000
Te7 Te 0.22231 0.00337 0.28459 1.00000
Te8 Te 0.77769 0.99663 0.71541 1.00000
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