Ba2TeAuS5
Alexandria ALEXAlex-ID: agm005158405 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
BaTeS3 BaS2 TeAu AuS
2023-01-19 13:53:26.802984
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158405).
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 agm005158405
data_agm005158405
_cell_length_a 4.07908
_cell_length_b 9.53878
_cell_length_c 12.72162
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.34605
_cell_volume 483.54397
_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
Ba1 Ba 0.87563 0.75127 0.80653 1.00000
Ba2 Ba 0.11443 0.22885 0.69685 1.00000
Ba3 Ba 0.12437 0.24873 0.30653 1.00000
Ba4 Ba 0.88557 0.77115 0.19685 1.00000
Te1 Te 0.78856 0.57713 0.50794 1.00000
Te2 Te 0.21144 0.42287 0.00794 1.00000
Au1 Au 0.52637 0.05274 0.96159 1.00000
Au2 Au 0.47363 0.94726 0.46159 1.00000
S1 S 0.34312 0.68624 0.00239 1.00000
S2 S 0.70624 0.41248 0.86355 1.00000
S3 S 0.49972 0.99944 0.77842 1.00000
S4 S 0.28561 0.57121 0.65005 1.00000
S5 S 0.95945 0.91890 0.55666 1.00000
S6 S 0.65688 0.31376 0.50239 1.00000
S7 S 0.29376 0.58752 0.36355 1.00000
S8 S 0.50028 0.00056 0.27842 1.00000
S9 S 0.71439 0.42879 0.15005 1.00000
S10 S 0.04055 0.08110 0.05666 1.00000
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