TeAs2S5
Alexandria ALEXAlex-ID: agm006019233 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C5_412_spg63
AsS2 AsS11 Te
2023-09-05 10:13:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006019233).
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 agm006019233
data_agm006019233
_cell_length_a 5.18253
_cell_length_b 7.14280
_cell_length_c 12.86092
_cell_angle_alpha 90.00001
_cell_angle_beta 89.99998
_cell_angle_gamma 111.27100
_cell_volume 443.64942
_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
Te1 Te 0.80530 0.61059 0.75000 1.00000
Te2 Te 0.19470 0.38941 0.25000 1.00000
As1 As 0.83561 0.67122 0.46819 1.00000
As2 As 0.83561 0.67122 0.03181 1.00000
As3 As 0.16439 0.32878 0.53181 1.00000
As4 As 0.16439 0.32878 0.96819 1.00000
S1 S 0.93828 0.87655 0.88303 1.00000
S2 S 0.93828 0.87655 0.61697 1.00000
S3 S 0.31659 0.63318 0.44926 1.00000
S4 S 0.31659 0.63318 0.05074 1.00000
S5 S 0.74360 0.48719 0.25000 1.00000
S6 S 0.25640 0.51281 0.75000 1.00000
S7 S 0.68341 0.36682 0.55074 1.00000
S8 S 0.68341 0.36682 0.94926 1.00000
S9 S 0.06172 0.12345 0.11697 1.00000
S10 S 0.06172 0.12345 0.38303 1.00000
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