Cr3PH6S
Alexandria ALEXAlex-ID: agm006777594 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3D6_2_spg146
Cr5P4 CrH Cr2S3 H2
2025-05-27 20:11:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006777594).
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
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# CIF generated by HEAS from Alexandria entry agm006777594
data_agm006777594
_cell_length_a 4.44334
_cell_length_b 4.44334
_cell_length_c 4.44334
_cell_angle_alpha 88.43090
_cell_angle_beta 88.43090
_cell_angle_gamma 88.43090
_cell_volume 87.62886
_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
Cr1 Cr 0.01499 0.53825 0.27864 1.00000
Cr2 Cr 0.27864 0.01499 0.53825 1.00000
Cr3 Cr 0.53825 0.27864 0.01499 1.00000
P1 P 0.04119 0.04119 0.04119 1.00000
H1 H 0.98909 0.26464 0.56524 1.00000
H2 H 0.26464 0.56524 0.98909 1.00000
H3 H 0.57573 0.98076 0.78783 1.00000
H4 H 0.98076 0.78783 0.57573 1.00000
H5 H 0.78783 0.57573 0.98076 1.00000
H6 H 0.56524 0.98909 0.26464 1.00000
S1 S 0.50752 0.50752 0.50752 1.00000
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