PmYBiS
Alexandria ALEXAlex-ID: agm005198068 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_1545_spg166
PmY4S5 Pm3YBi4 PmBi
2022-07-10 19:03:18.226575
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005198068).
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 agm005198068
data_agm005198068
_cell_length_a 5.09521
_cell_length_b 5.09521
_cell_length_c 11.21127
_cell_angle_alpha 76.86559
_cell_angle_beta 76.86559
_cell_angle_gamma 60.00000
_cell_volume 243.23179
_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 0.62245 0.62245 0.13265 1.00000
Pm2 Pm 0.37755 0.37755 0.86735 1.00000
Y1 Y 0.79357 0.79357 0.61930 1.00000
Y2 Y 0.20643 0.20643 0.38070 1.00000
Bi1 Bi 0.10628 0.10628 0.68117 1.00000
Bi2 Bi 0.89372 0.89372 0.31883 1.00000
S1 S 0.70636 0.70636 0.88092 1.00000
S2 S 0.29364 0.29364 0.11908 1.00000
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