Pm3Bi2Se
Alexandria ALEXAlex-ID: agm005646895 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PmBi PmSe
2023-08-24 21:37:32.496285
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646895).
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 agm005646895
data_agm005646895
_cell_length_a 7.72685
_cell_length_b 7.72685
_cell_length_c 14.08945
_cell_angle_alpha 100.52041
_cell_angle_beta 100.52040
_cell_angle_gamma 109.51972
_cell_volume 752.10997
_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
Pm1 Pm 0.16545 0.67536 0.82830 1.00000
Pm2 Pm 0.66285 0.15293 0.82830 1.00000
Pm3 Pm 0.08455 0.07464 0.67170 1.00000
Pm4 Pm 0.58715 0.59707 0.67170 1.00000
Pm5 Pm 0.01487 0.51487 0.50000 1.00000
Pm6 Pm 0.48513 0.98513 0.50000 1.00000
Pm7 Pm 0.40293 0.41285 0.32830 1.00000
Pm8 Pm 0.92536 0.91545 0.32830 1.00000
Pm9 Pm 0.84707 0.33715 0.17170 1.00000
Pm10 Pm 0.32464 0.83455 0.17170 1.00000
Pm11 Pm 0.23513 0.23513 0.00000 1.00000
Pm12 Pm 0.76487 0.76487 1.00000 1.00000
Bi1 Bi 0.99839 0.49839 0.99678 1.00000
Bi2 Bi 0.41871 0.41871 0.83741 1.00000
Bi3 Bi 0.83129 0.33129 0.66259 1.00000
Bi4 Bi 0.25161 0.25161 0.50322 1.00000
Bi5 Bi 0.74839 0.74839 0.49678 1.00000
Bi6 Bi 0.66871 0.16871 0.33741 1.00000
Bi7 Bi 0.58129 0.58129 0.16259 1.00000
Bi8 Bi 0.50161 0.00161 0.00322 1.00000
Se1 Se 0.91657 0.91657 0.83314 1.00000
Se2 Se 0.33343 0.83343 0.66686 1.00000
Se3 Se 0.16657 0.66657 0.33314 1.00000
Se4 Se 0.08343 0.08343 0.16686 1.00000
