Th3PSe2
Alexandria ALEXAlex-ID: agm003433249 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
Th3PSe2
2022-02-13 23:22:16.281207
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003433249).
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 agm003433249
data_agm003433249
_cell_length_a 7.25298
_cell_length_b 7.23596
_cell_length_c 7.26068
_cell_angle_alpha 80.47323
_cell_angle_beta 70.71664
_cell_angle_gamma 59.92220
_cell_volume 311.24610
_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
Th1 Th 0.42459 0.65495 0.76248 1.00000
Th2 Th 0.26796 0.00000 0.23300 1.00000
Th3 Th 0.57541 0.34505 0.23752 1.00000
Th4 Th 0.92046 0.65495 0.23752 1.00000
Th5 Th 0.07954 0.34505 0.76248 1.00000
Th6 Th 0.73204 1.00000 0.76700 1.00000
P1 P 0.66778 0.66444 0.00000 1.00000
P2 P 0.33222 0.33556 1.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.50000 0.00000 0.50000 1.00000
Se3 Se 0.16144 0.67712 0.50000 1.00000
Se4 Se 0.83856 0.32288 0.50000 1.00000
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