Pr6As3PS2
Alexandria ALEXAlex-ID: agm004610232 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Pr4As3S Pr2PS
2022-06-28 20:18:45.108445
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004610232).
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 agm004610232
data_agm004610232
_cell_length_a 4.23574
_cell_length_b 8.44721
_cell_length_c 9.45652
_cell_angle_alpha 102.81166
_cell_angle_beta 102.94166
_cell_angle_gamma 90.00000
_cell_volume 321.11239
_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 0.33569 0.91794 0.67138 1.00000
Pr2 Pr 0.66591 0.58291 0.33183 1.00000
Pr3 Pr 0.66431 0.08206 0.32862 1.00000
Pr4 Pr 0.00047 0.24458 0.00095 1.00000
Pr5 Pr 0.99953 0.75542 0.99905 1.00000
Pr6 Pr 0.33409 0.41709 0.66817 1.00000
As1 As 0.50000 0.50000 0.00000 1.00000
As2 As 0.83254 0.16769 0.66508 1.00000
As3 As 0.16746 0.83231 0.33492 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
S1 S 0.83240 0.66503 0.66481 1.00000
S2 S 0.16760 0.33497 0.33519 1.00000
Get direct link