PH3
Alexandria ALEXAlex-ID: agm071036744 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3_5176_spg1
PH3
2024-08-07 20:30:38.200852
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071036744).
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 agm071036744
data_agm071036744
_cell_length_a 4.57120
_cell_length_b 7.10184
_cell_length_c 7.13135
_cell_angle_alpha 77.77932
_cell_angle_beta 89.62842
_cell_angle_gamma 90.08348
_cell_volume 226.25988
_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
P1 P 0.04677 0.23274 0.99249 1.00000
P2 P 0.46253 0.23158 0.45626 1.00000
P3 P 0.04524 0.76467 0.50682 1.00000
P4 P 0.46531 0.76612 0.04596 1.00000
H1 H 0.67808 0.08684 0.51830 1.00000
H2 H 0.84211 0.30760 0.84473 1.00000
H3 H 0.67931 0.91372 0.98597 1.00000
H4 H 0.83354 0.69450 0.65365 1.00000
H5 H 0.65550 0.61883 0.00743 1.00000
H6 H 0.84207 0.24304 0.14197 1.00000
H7 H 0.83809 0.77103 0.35671 1.00000
H8 H 0.64414 0.38123 0.49864 1.00000
H9 H 0.14253 0.57583 0.49817 1.00000
H10 H 0.16795 0.41800 0.99259 1.00000
H11 H 0.32189 0.19665 0.64003 1.00000
H12 H 0.33493 0.79762 0.86027 1.00000
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