Th3Bi2As
Alexandria ALEXAlex-ID: agm005759267 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5_spg15
Th2BiAs Th2Bi Th3Bi4
2023-08-07 04:58:02.771219
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005759267).
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 agm005759267
data_agm005759267
_cell_length_a 7.71840
_cell_length_b 7.84477
_cell_length_c 7.71335
_cell_angle_alpha 80.56533
_cell_angle_beta 59.97833
_cell_angle_gamma 70.87493
_cell_volume 382.05754
_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
Th1 Th 0.56798 0.22747 0.35508 1.00000
Th2 Th 0.71481 0.78369 0.00000 1.00000
Th3 Th 0.43202 0.77253 0.64492 1.00000
Th4 Th 0.07694 0.77253 0.35508 1.00000
Th5 Th 0.92306 0.22747 0.64492 1.00000
Th6 Th 0.28519 0.21631 1.00000 1.00000
Bi1 Bi 0.00000 0.00000 0.00000 1.00000
Bi2 Bi 0.50000 0.50000 0.00000 1.00000
Bi3 Bi 0.84351 0.50000 0.31299 1.00000
Bi4 Bi 0.15649 0.50000 0.68701 1.00000
As1 As 0.33024 1.00000 0.33953 1.00000
As2 As 0.66976 0.00000 0.66047 1.00000
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