Pm5Bi4S
Alexandria ALEXAlex-ID: agm003660128 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_3_spg79
PmBi PmS
2022-04-08 04:34:42.558240
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003660128).
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
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# CIF generated by HEAS from Alexandria entry agm003660128
data_agm003660128
_cell_length_a 6.37412
_cell_length_b 7.75314
_cell_length_c 7.75314
_cell_angle_alpha 80.27171
_cell_angle_beta 65.72813
_cell_angle_gamma 65.72813
_cell_volume 318.41148
_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 0.90273 0.38134 0.81576 1.00000
Pm2 Pm 0.28407 0.81576 0.61866 1.00000
Pm3 Pm 0.71848 0.18424 0.38134 1.00000
Pm4 Pm 0.09983 0.61866 0.18424 1.00000
Pm5 Pm 0.49649 1.00000 0.00000 1.00000
Bi1 Bi 0.40819 0.39625 0.78982 1.00000
Bi2 Bi 0.80444 0.78982 0.60375 1.00000
Bi3 Bi 0.19801 0.21018 0.39625 1.00000
Bi4 Bi 0.59427 0.60375 0.21018 1.00000
S1 S 0.00379 0.00000 1.00000 1.00000
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