La3PS2
Alexandria ALEXAlex-ID: agm028528147 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_367_spg8
La3PS2
2025-02-06 09:46:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm028528147).
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 agm028528147
data_agm028528147
_cell_length_a 9.38233
_cell_length_b 9.38233
_cell_length_c 8.39550
_cell_angle_alpha 77.09268
_cell_angle_beta 102.90732
_cell_angle_gamma 154.12157
_cell_volume 313.97743
_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
La1 La 0.33323 0.66677 0.41294 1.00000
La2 La 0.66801 0.33199 0.08047 1.00000
La3 La 0.66677 0.33323 0.58706 1.00000
La4 La 0.00120 0.99880 0.75084 1.00000
La5 La 0.99880 0.00120 0.24916 1.00000
La6 La 0.33199 0.66801 0.91953 1.00000
P1 P 0.83431 0.16569 0.16846 1.00000
P2 P 0.16569 0.83431 0.83154 1.00000
S1 S 0.50000 0.50000 0.50000 1.00000
S2 S 0.50000 0.50000 0.00000 1.00000
S3 S 0.83347 0.16653 0.66586 1.00000
S4 S 0.16653 0.83347 0.33414 1.00000
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