La3PSe2
Alexandria ALEXAlex-ID: agm077914541 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
La3PSe2
2025-01-10 02:30:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077914541).
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 agm077914541
data_agm077914541
_cell_length_a 14.23866
_cell_length_b 13.57803
_cell_length_c 7.46229
_cell_angle_alpha 79.39078
_cell_angle_beta 69.60322
_cell_angle_gamma 31.00600
_cell_volume 676.67295
_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 0.34987 0.82176 0.16434 1.00000
La2 La 0.82176 0.34987 0.66402 1.00000
La3 La 0.66402 0.16434 0.82176 1.00000
La4 La 0.16434 0.66402 0.34987 1.00000
La5 La 0.90013 0.42824 0.08566 1.00000
La6 La 0.42824 0.90013 0.58598 1.00000
La7 La 0.58598 0.08566 0.42824 1.00000
La8 La 0.08566 0.58598 0.90013 1.00000
La9 La 0.98568 0.51432 0.51432 1.00000
La10 La 0.51432 0.98568 0.98568 1.00000
La11 La 0.26432 0.73568 0.73568 1.00000
La12 La 0.73568 0.26432 0.26432 1.00000
P1 P 0.58344 0.58344 0.41656 1.00000
P2 P 0.41656 0.41656 0.58344 1.00000
P3 P 0.66656 0.66656 0.83344 1.00000
P4 P 0.83344 0.83344 0.66656 1.00000
Se1 Se 0.75119 0.75119 0.24881 1.00000
Se2 Se 0.24881 0.24881 0.75119 1.00000
Se3 Se 0.49881 0.49881 0.00119 1.00000
Se4 Se 0.00119 0.00119 0.49881 1.00000
Se5 Se 0.91776 0.91776 0.08224 1.00000
Se6 Se 0.08224 0.08224 0.91776 1.00000
Se7 Se 0.33224 0.33224 0.16776 1.00000
Se8 Se 0.16776 0.16776 0.33224 1.00000
