Pm6Si2PSe3
Alexandria ALEXAlex-ID: agm004598653 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Pm3SiSe2 Pm2PSe PmSi
2022-06-29 16:39:09.242510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004598653).
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 agm004598653
data_agm004598653
_cell_length_a 4.20185
_cell_length_b 8.46663
_cell_length_c 9.44489
_cell_angle_alpha 103.42447
_cell_angle_beta 102.85240
_cell_angle_gamma 90.00000
_cell_volume 318.16505
_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 0.33703 0.90982 0.67406 1.00000
Pm2 Pm 0.66876 0.57691 0.33752 1.00000
Pm3 Pm 0.66297 0.09018 0.32594 1.00000
Pm4 Pm 0.00355 0.24012 0.00711 1.00000
Pm5 Pm 0.99645 0.75988 0.99289 1.00000
Pm6 Pm 0.33124 0.42309 0.66248 1.00000
Si1 Si 0.83381 0.66767 0.66761 1.00000
Si2 Si 0.16619 0.33233 0.33239 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.83396 0.16579 0.66793 1.00000
Se3 Se 0.16604 0.83421 0.33207 1.00000
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