Ba(SbTe2)2
Alexandria ALEXAlex-ID: agm003454175 · Space group: Fdd2 (#43)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_191_spg122
Sb2Te3 BaTe
2022-02-19 11:10:33.025936
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003454175).
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 agm003454175
data_agm003454175
_cell_length_a 8.77273
_cell_length_b 8.77263
_cell_length_c 9.12607
_cell_angle_alpha 107.47574
_cell_angle_beta 107.43613
_cell_angle_gamma 112.07880
_cell_volume 549.04086
_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 0.25999 0.75998 0.50000 1.00000
Ba2 Ba 0.01062 0.01063 0.99999 1.00000
Sb1 Sb 0.60165 0.40264 0.78009 1.00000
Sb2 Sb 0.62254 0.82153 0.21992 1.00000
Sb3 Sb 0.65253 0.35159 0.28024 1.00000
Sb4 Sb 0.07137 0.37230 0.71977 1.00000
Te1 Te 0.97380 0.25783 0.35955 1.00000
Te2 Te 0.38251 0.50096 0.24020 1.00000
Te3 Te 0.89829 0.61427 0.64045 1.00000
Te4 Te 0.75079 0.13217 0.73979 1.00000
Te5 Te 0.39238 0.01099 0.26021 1.00000
Te6 Te 0.26076 0.14232 0.75978 1.00000
Te7 Te 0.50833 0.72419 0.85976 1.00000
Te8 Te 0.86443 0.64858 0.14025 1.00000
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