BaTh5Bi6
Alexandria ALEXAlex-ID: agm006137486 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_8_spg12
BaTh2Bi3 Th2Bi Th3Bi4
2023-08-18 23:22:29.902348
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006137486).
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 agm006137486
data_agm006137486
_cell_length_a 8.09579
_cell_length_b 8.05642
_cell_length_c 8.05721
_cell_angle_alpha 60.00321
_cell_angle_beta 80.44147
_cell_angle_gamma 70.60115
_cell_volume 429.28729
_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 0.00000 0.00000 0.00000 1.00000
Th1 Th 0.50000 0.15823 0.68354 1.00000
Th2 Th 1.00000 0.33094 0.33813 1.00000
Th3 Th 0.50000 0.50000 0.00000 1.00000
Th4 Th 0.00000 0.66906 0.66187 1.00000
Th5 Th 0.50000 0.84177 0.31646 1.00000
Bi1 Bi 0.73960 0.08752 0.34542 1.00000
Bi2 Bi 0.26040 0.56707 0.34542 1.00000
Bi3 Bi 0.24868 0.26370 1.00000 1.00000
Bi4 Bi 0.75132 0.73630 0.00000 1.00000
Bi5 Bi 0.73960 0.43293 0.65458 1.00000
Bi6 Bi 0.26040 0.91248 0.65458 1.00000
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