PmBSO2
Alexandria ALEXAlex-ID: agm005014405 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1631_spg11
Pm2S3 B2O3 PmBO3
2022-07-03 22:20:06.530266
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014405).
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 agm005014405
data_agm005014405
_cell_length_a 4.73815
_cell_length_b 5.75666
_cell_length_c 5.64900
_cell_angle_alpha 103.61311
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 149.75311
_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 0.75000 0.26117 0.69443 1.00000
Pm2 Pm 0.25000 0.73883 0.30557 1.00000
B1 B 0.25000 0.93714 0.86207 1.00000
B2 B 0.75000 0.06286 0.13793 1.00000
S1 S 0.75000 0.41441 0.23253 1.00000
S2 S 0.25000 0.58559 0.76747 1.00000
O1 O 0.75000 0.96465 0.89649 1.00000
O2 O 0.25000 0.03535 0.10351 1.00000
O3 O 0.25000 0.05022 0.67110 1.00000
O4 O 0.75000 0.94978 0.32890 1.00000
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