Pr4AsPS2
Alexandria ALEXAlex-ID: agm044762653 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_74_spg74
Pr3As2S Pr2PS Pr3PS2
2025-03-02 01:45:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044762653).
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 agm044762653
data_agm044762653
_cell_length_a 8.37726
_cell_length_b 8.37726
_cell_length_c 8.37726
_cell_angle_alpha 120.15125
_cell_angle_beta 119.85227
_cell_angle_gamma 89.99714
_cell_volume 415.69546
_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 0.75281 0.75143 0.49861 1.00000
Pr2 Pr 0.75281 0.25420 0.00139 1.00000
Pr3 Pr 0.24719 0.74580 0.99861 1.00000
Pr4 Pr 0.24719 0.24857 0.50139 1.00000
Pr5 Pr 0.24531 0.25073 0.99458 1.00000
Pr6 Pr 0.75615 0.25073 0.50542 1.00000
Pr7 Pr 0.24385 0.74927 0.49458 1.00000
Pr8 Pr 0.75469 0.74927 0.00542 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
As2 As 0.50000 0.00000 0.50000 1.00000
P1 P 0.00000 0.50000 0.00000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.00000 0.50000 0.50000 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.50000 0.50000 0.50000 1.00000
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