CsPH2
Alexandria ALEXAlex-ID: agm003620161 · Space group: Pmmn (#59)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7918_spg62
CsPH2
2022-04-14 13:17:15.902710
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003620161).
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 agm003620161
data_agm003620161
_cell_length_a 5.91179
_cell_length_b 4.73083
_cell_length_c 15.36628
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 429.75918
_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
Cs1 Cs 0.25000 0.25007 0.38288 1.00000
Cs2 Cs 0.25000 0.24993 0.88288 1.00000
Cs3 Cs 0.75000 0.74993 0.61712 1.00000
Cs4 Cs 0.75000 0.75007 0.11712 1.00000
P1 P 0.25000 0.24860 0.62129 1.00000
P2 P 0.25000 0.25140 0.12129 1.00000
P3 P 0.75000 0.75140 0.37871 1.00000
P4 P 0.75000 0.74860 0.87871 1.00000
H1 H 0.25000 0.03025 0.68627 1.00000
H2 H 0.25000 0.46975 0.18627 1.00000
H3 H 0.75000 0.96975 0.31373 1.00000
H4 H 0.75000 0.53025 0.81373 1.00000
H5 H 0.25000 0.46907 0.68558 1.00000
H6 H 0.25000 0.03093 0.18558 1.00000
H7 H 0.75000 0.53093 0.31442 1.00000
H8 H 0.75000 0.96907 0.81442 1.00000
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