RbP3H2
Alexandria ALEXAlex-ID: agm011136856 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_5830_spg1
PH3 Rb3P7
2024-02-19 14:17:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011136856).
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 agm011136856
data_agm011136856
_cell_length_a 6.86887
_cell_length_b 6.60515
_cell_length_c 7.31475
_cell_angle_alpha 99.83343
_cell_angle_beta 111.80366
_cell_angle_gamma 105.73147
_cell_volume 282.56986
_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
Rb1 Rb 0.10145 0.05455 0.16405 1.00000
Rb2 Rb 0.47239 0.85674 0.68401 1.00000
P1 P 0.75571 0.54104 0.22114 1.00000
P2 P 0.89070 0.33496 0.40817 1.00000
P3 P 0.42020 0.35473 0.96002 1.00000
P4 P 0.83005 0.84335 0.44970 1.00000
P5 P 0.62474 0.00589 0.27029 1.00000
P6 P 0.73293 0.47501 0.91495 1.00000
H1 H 0.35369 0.54450 0.96806 1.00000
H2 H 0.84914 0.43844 0.57209 1.00000
H3 H 0.09597 0.76564 0.80894 1.00000
H4 H 0.20169 0.77622 0.90085 1.00000
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