PH9
Alexandria ALEXAlex-ID: agm006199028 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB9_27_spg1
PH4 H2
2024-02-06 17:04:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006199028).
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 agm006199028
data_agm006199028
_cell_length_a 4.23157
_cell_length_b 4.54616
_cell_length_c 5.77096
_cell_angle_alpha 114.44805
_cell_angle_beta 74.49394
_cell_angle_gamma 121.94899
_cell_volume 85.58664
_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
H1 H 0.32308 0.60824 0.03421 1.00000
H2 H 0.92979 0.98361 0.75536 1.00000
H3 H 0.36558 0.41337 0.63748 1.00000
H4 H 0.94963 0.02707 0.23382 1.00000
H5 H 0.38766 0.92117 0.46871 1.00000
H6 H 0.74562 0.32711 0.05110 1.00000
H7 H 0.92390 0.52900 0.74906 1.00000
H8 H 0.16008 0.12098 0.22639 1.00000
H9 H 0.39226 0.75578 0.46607 1.00000
P1 P 0.05480 0.37105 0.84597 1.00000
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