Ba2GaBiTe5
Alexandria ALEXAlex-ID: agm003243201 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_67_spg62
Ba(GaTe2)2 BaTe Bi2Te3
2021-12-27 20:09:49.620960
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243201).
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 agm003243201
data_agm003243201
_cell_length_a 9.73623
_cell_length_b 10.10582
_cell_length_c 13.84139
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1361.89012
_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 0.00610 0.11905 0.82410 1.00000
Ba2 Ba 0.49390 0.38095 0.32410 1.00000
Ba3 Ba 0.50610 0.88095 0.17590 1.00000
Ba4 Ba 0.99390 0.61905 0.67590 1.00000
Ba5 Ba 0.99390 0.88095 0.17590 1.00000
Ba6 Ba 0.50610 0.61905 0.67590 1.00000
Ba7 Ba 0.49390 0.11905 0.82410 1.00000
Ba8 Ba 0.00610 0.38095 0.32410 1.00000
Ga1 Ga 0.25000 0.33389 0.60071 1.00000
Ga2 Ga 0.25000 0.16611 0.10071 1.00000
Ga3 Ga 0.75000 0.66611 0.39929 1.00000
Ga4 Ga 0.75000 0.83389 0.89929 1.00000
Bi1 Bi 0.25000 0.97322 0.52913 1.00000
Bi2 Bi 0.25000 0.52678 0.02913 1.00000
Bi3 Bi 0.75000 0.02678 0.47087 1.00000
Bi4 Bi 0.75000 0.47322 0.97087 1.00000
Te1 Te 0.03249 0.17891 0.56100 1.00000
Te2 Te 0.46751 0.32109 0.06100 1.00000
Te3 Te 0.53249 0.82109 0.43900 1.00000
Te4 Te 0.96751 0.67891 0.93900 1.00000
Te5 Te 0.96751 0.82109 0.43900 1.00000
Te6 Te 0.53249 0.67891 0.93900 1.00000
Te7 Te 0.46751 0.17891 0.56100 1.00000
Te8 Te 0.03249 0.32109 0.06100 1.00000
Te9 Te 0.25000 0.87217 0.72647 1.00000
Te10 Te 0.25000 0.62783 0.22647 1.00000
Te11 Te 0.75000 0.12783 0.27353 1.00000
Te12 Te 0.75000 0.37217 0.77353 1.00000
Te13 Te 0.25000 0.38572 0.78651 1.00000
Te14 Te 0.25000 0.11428 0.28651 1.00000
Te15 Te 0.75000 0.61428 0.21349 1.00000
Te16 Te 0.75000 0.88572 0.71349 1.00000
Te17 Te 0.25000 0.95649 0.99242 1.00000
Te18 Te 0.25000 0.54351 0.49242 1.00000
Te19 Te 0.75000 0.04351 0.00758 1.00000
Te20 Te 0.75000 0.45649 0.50758 1.00000
