CaTeAuSeS
Alexandria ALEXAlex-ID: agm002129274 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE_1024_spg1
TeSe2 AuSe Te2Au CaS
2021-11-16 16:31:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129274).
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 agm002129274
data_agm002129274
_cell_length_a 4.14907
_cell_length_b 4.54467
_cell_length_c 8.30803
_cell_angle_alpha 83.55405
_cell_angle_beta 89.94802
_cell_angle_gamma 62.85385
_cell_volume 138.29519
_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 0.80123 0.07604 0.40049 1.00000
Te1 Te 0.22402 0.23246 0.84839 1.00000
Au1 Au 0.89862 0.88313 0.00679 1.00000
S1 S 0.13923 0.39948 0.54663 1.00000
Se1 Se 0.46692 0.74602 0.19949 1.00000
