Pr3PS2
Alexandria ALEXAlex-ID: agm017366994 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_144_spg12
Pr3PS2
2025-01-03 08:41:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017366994).
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 agm017366994
data_agm017366994
_cell_length_a 7.16751
_cell_length_b 7.16751
_cell_length_c 7.20162
_cell_angle_alpha 80.44622
_cell_angle_beta 99.55378
_cell_angle_gamma 59.97151
_cell_volume 302.13321
_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
Pr1 Pr 0.08095 0.58064 0.24316 1.00000
Pr2 Pr 0.25693 0.74307 0.75575 1.00000
Pr3 Pr 0.91905 0.41936 0.75684 1.00000
Pr4 Pr 0.58064 0.08095 0.75684 1.00000
Pr5 Pr 0.41936 0.91905 0.24316 1.00000
Pr6 Pr 0.74307 0.25693 0.24425 1.00000
P1 P 0.33335 0.33335 0.00000 1.00000
P2 P 0.66665 0.66665 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
S2 S 0.50000 0.50000 0.50000 1.00000
S3 S 0.83336 0.83336 0.50000 1.00000
S4 S 0.16664 0.16664 0.50000 1.00000
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