Pm8As5S3
Alexandria ALEXAlex-ID: agm047129093 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C8_3_spg166
Pm3AsS2 Pm3As2S
2025-03-07 19:23:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047129093).
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 agm047129093
data_agm047129093
_cell_length_a 8.33088
_cell_length_b 8.33088
_cell_length_c 8.33088
_cell_angle_alpha 60.11622
_cell_angle_beta 60.11622
_cell_angle_gamma 60.11622
_cell_volume 409.92111
_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 0.75001 0.25072 0.75001 1.00000
Pm2 Pm 0.25072 0.75001 0.75001 1.00000
Pm3 Pm 0.74988 0.74988 0.74988 1.00000
Pm4 Pm 0.75001 0.75001 0.25072 1.00000
Pm5 Pm 0.24999 0.24999 0.74928 1.00000
Pm6 Pm 0.25012 0.25012 0.25012 1.00000
Pm7 Pm 0.74928 0.24999 0.24999 1.00000
Pm8 Pm 0.24999 0.74928 0.24999 1.00000
As1 As 0.50000 0.50000 0.50000 1.00000
As2 As 0.00000 0.00000 0.50000 1.00000
As3 As 0.50000 0.00000 0.00000 1.00000
As4 As 0.00000 0.50000 0.00000 1.00000
As5 As 0.00000 0.00000 0.00000 1.00000
S1 S 0.00000 0.50000 0.50000 1.00000
S2 S 0.50000 0.00000 0.50000 1.00000
S3 S 0.50000 0.50000 0.00000 1.00000
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