P3H9Rh2
Alexandria ALEXAlex-ID: agm006201388 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_764_spg2
PH4 H2 PRh2
2024-02-02 06:49:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201388).
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 agm006201388
data_agm006201388
_cell_length_a 6.33572
_cell_length_b 5.47300
_cell_length_c 4.39379
_cell_angle_alpha 92.01930
_cell_angle_beta 106.53177
_cell_angle_gamma 116.77399
_cell_volume 128.00057
_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
Rh1 Rh 0.29432 0.64497 0.92529 1.00000
Rh2 Rh 0.70568 0.35503 0.07471 1.00000
P1 P 0.43459 0.77720 0.47866 1.00000
P2 P 0.00000 0.00000 0.00000 1.00000
P3 P 0.56541 0.22280 0.52134 1.00000
H1 H 0.87812 0.73688 0.15667 1.00000
H2 H 0.87757 0.15165 0.14568 1.00000
H3 H 0.50000 0.00000 0.00000 1.00000
H4 H 0.12243 0.84835 0.85432 1.00000
H5 H 0.73402 0.85762 0.67707 1.00000
H6 H 0.26598 0.14238 0.32293 1.00000
H7 H 0.12188 0.26312 0.84333 1.00000
H8 H 0.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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