As(PH2)2
Alexandria ALEXAlex-ID: agm005880141 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2050_spg1
PH3 As P
2023-07-11 11:45:46.296457
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005880141).
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 agm005880141
data_agm005880141
_cell_length_a 5.36615
_cell_length_b 6.85178
_cell_length_c 6.82989
_cell_angle_alpha 80.95917
_cell_angle_beta 84.11172
_cell_angle_gamma 70.83570
_cell_volume 233.90526
_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
As1 As 0.44822 0.59258 0.52101 1.00000
As2 As 0.10775 0.91752 0.00078 1.00000
P1 P 0.11448 0.83138 0.35439 1.00000
P2 P 0.27567 0.32217 0.51057 1.00000
P3 P 0.92848 0.66615 0.93170 1.00000
P4 P 0.68537 0.17407 0.03044 1.00000
H1 H 0.52471 0.16325 0.48839 1.00000
H2 H 0.25822 0.25969 0.72076 1.00000
H3 H 0.85862 0.81594 0.41576 1.00000
H4 H 0.77659 0.28590 0.15284 1.00000
H5 H 0.15533 0.49313 0.99031 1.00000
H6 H 0.09666 0.02850 0.40925 1.00000
H7 H 0.73381 0.30226 0.85320 1.00000
H8 H 0.78608 0.64746 0.12060 1.00000
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