Pm8AsS5
Alexandria ALEXAlex-ID: agm006116677 · Space group: I-4 (#82)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_86_spg82
Pm6S5 Pm4AsS3 Pm
2023-08-11 07:51:00.909184
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116677).
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 agm006116677
data_agm006116677
_cell_length_a 7.48943
_cell_length_b 7.48943
_cell_length_c 7.48943
_cell_angle_alpha 109.32486
_cell_angle_beta 109.32485
_cell_angle_gamma 109.76435
_cell_volume 323.38173
_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 0.99110 0.74710 0.11579 1.00000
Pm2 Pm 0.25290 0.36868 0.24399 1.00000
Pm3 Pm 0.62376 0.87394 0.37988 1.00000
Pm4 Pm 0.12606 0.50594 0.74981 1.00000
Pm5 Pm 0.75612 0.37624 0.25019 1.00000
Pm6 Pm 0.12469 0.00890 0.75601 1.00000
Pm7 Pm 0.63132 0.87531 0.88421 1.00000
Pm8 Pm 0.49406 0.24388 0.62012 1.00000
As1 As 0.25000 0.75000 0.50000 1.00000
S1 S 0.87341 0.25170 0.87592 1.00000
S2 S 0.74830 0.62422 0.62171 1.00000
S3 S 0.37578 0.99749 0.12408 1.00000
S4 S 0.50000 0.50000 0.00000 1.00000
S5 S 0.00251 0.12659 0.37829 1.00000
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