CaTh2Bi3
Alexandria ALEXAlex-ID: agm020574142 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_1824_spg62
Ca3Th5Bi8 CaTh3Bi4
2025-03-10 16:25:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020574142).
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 agm020574142
data_agm020574142
_cell_length_a 6.51562
_cell_length_b 9.21794
_cell_length_c 13.78039
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 827.65831
_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
Ca1 Ca 0.25000 0.37813 0.58253 1.00000
Ca2 Ca 0.25000 0.87813 0.91747 1.00000
Ca3 Ca 0.75000 0.12187 0.08253 1.00000
Ca4 Ca 0.75000 0.62187 0.41747 1.00000
Th1 Th 0.25000 0.37571 0.25161 1.00000
Th2 Th 0.25000 0.87571 0.24839 1.00000
Th3 Th 0.25000 0.37332 0.91651 1.00000
Th4 Th 0.25000 0.87332 0.58349 1.00000
Th5 Th 0.75000 0.12668 0.41651 1.00000
Th6 Th 0.75000 0.62668 0.08349 1.00000
Th7 Th 0.75000 0.12429 0.75161 1.00000
Th8 Th 0.75000 0.62429 0.74839 1.00000
Bi1 Bi 0.25000 0.12788 0.08460 1.00000
Bi2 Bi 0.25000 0.62788 0.41540 1.00000
Bi3 Bi 0.25000 0.12573 0.41771 1.00000
Bi4 Bi 0.25000 0.62573 0.08229 1.00000
Bi5 Bi 0.25000 0.12470 0.74904 1.00000
Bi6 Bi 0.25000 0.62470 0.75096 1.00000
Bi7 Bi 0.75000 0.37530 0.24904 1.00000
Bi8 Bi 0.75000 0.87530 0.25096 1.00000
Bi9 Bi 0.75000 0.37427 0.91771 1.00000
Bi10 Bi 0.75000 0.87427 0.58229 1.00000
Bi11 Bi 0.75000 0.37212 0.58460 1.00000
Bi12 Bi 0.75000 0.87212 0.91540 1.00000
