RbPH3O4
Alexandria ALEXAlex-ID: agm005291367 · Space group: P2_1/c (#14)
Basic Information
Formula
RbPH3O4
Alex-ID
agm005291367
Elements
4
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
954.92
ų
Cell a
6.9965
Å
Cell b
9.1545
Å
Cell c
15.1150
Å
α angle
90.00
°
β angle
99.47
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbPH3O4
Rb
8.00 · 11.1%
P
8.00 · 11.1%
H
24.00 · 33.3%
O
32.00 · 44.4%
Energy & Stability
Energy above hull
0.0378
eV/atom
Formation energy
-1.9539
eV/atom
Corrected total energy
-428.1183
eV
Raw total energy
-405.6450
eV
Electronic Structure
Indirect band gap
5.1143
eV
Direct band gap
5.1166
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4_10_spg14
Decomposition
RbP(HO2)2 Rb2PH5O6 PH3 H2O
Computed at
2024-10-05 01:54:55
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291367).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005291367
data_agm005291367
_cell_length_a 6.99650
_cell_length_b 9.15451
_cell_length_c 15.11500
_cell_angle_alpha 90.00000
_cell_angle_beta 99.46819
_cell_angle_gamma 90.00000
_cell_volume 954.92092
_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 0.11605 0.65405 0.63446 1.00000
Rb2 Rb 0.38395 0.15405 0.36554 1.00000
Rb3 Rb 0.88395 0.34595 0.36554 1.00000
Rb4 Rb 0.61605 0.84595 0.63446 1.00000
Rb5 Rb 0.89686 0.11726 0.82103 1.00000
Rb6 Rb 0.60314 0.61726 0.17897 1.00000
Rb7 Rb 0.10314 0.88274 0.17897 1.00000
Rb8 Rb 0.39686 0.38274 0.82103 1.00000
P1 P 0.35495 0.94906 0.98667 1.00000
P2 P 0.14505 0.44906 0.01333 1.00000
P3 P 0.64505 0.05094 0.01333 1.00000
P4 P 0.85495 0.55094 0.98667 1.00000
P5 P 0.06345 0.06891 0.55743 1.00000
P6 P 0.43655 0.56891 0.44257 1.00000
P7 P 0.93655 0.93109 0.44257 1.00000
P8 P 0.56345 0.43109 0.55743 1.00000
H1 H 0.19433 0.16310 0.00097 1.00000
H2 H 0.30567 0.66310 0.99903 1.00000
H3 H 0.80567 0.83690 0.99903 1.00000
H4 H 0.69433 0.33690 0.00097 1.00000
H5 H 0.78989 0.18706 0.57213 1.00000
H6 H 0.71011 0.68706 0.42787 1.00000
H7 H 0.21011 0.81294 0.42787 1.00000
H8 H 0.28989 0.31294 0.57213 1.00000
H9 H 0.42040 0.03415 0.80774 1.00000
H10 H 0.07960 0.53415 0.19226 1.00000
H11 H 0.57960 0.96585 0.19226 1.00000
H12 H 0.92040 0.46585 0.80774 1.00000
H13 H 0.36488 0.05749 0.70518 1.00000
H14 H 0.13512 0.55749 0.29482 1.00000
H15 H 0.63512 0.94251 0.29482 1.00000
H16 H 0.86488 0.44251 0.70518 1.00000
H17 H 0.58326 0.66943 0.82664 1.00000
H18 H 0.91674 0.16943 0.17336 1.00000
H19 H 0.41674 0.33057 0.17336 1.00000
H20 H 0.08326 0.83057 0.82664 1.00000
H21 H 0.41296 0.78071 0.82686 1.00000
H22 H 0.08704 0.28071 0.17314 1.00000
H23 H 0.58704 0.21929 0.17314 1.00000
H24 H 0.91296 0.71929 0.82686 1.00000
O1 O 0.29463 0.93318 0.88481 1.00000
O2 O 0.20537 0.43318 0.11519 1.00000
O3 O 0.70537 0.06682 0.11519 1.00000
O4 O 0.79463 0.56682 0.88481 1.00000
O5 O 0.35805 0.80814 0.04097 1.00000
O6 O 0.14195 0.30814 0.95903 1.00000
O7 O 0.64195 0.19186 0.95903 1.00000
O8 O 0.85805 0.69186 0.04097 1.00000
O9 O 0.21967 0.05939 0.02894 1.00000
O10 O 0.28033 0.55939 0.97106 1.00000
O11 O 0.78033 0.94061 0.97106 1.00000
O12 O 0.71967 0.44061 0.02894 1.00000
O13 O 0.20263 0.97636 0.62185 1.00000
O14 O 0.29737 0.47636 0.37815 1.00000
O15 O 0.79737 0.02364 0.37815 1.00000
O16 O 0.70263 0.52364 0.62185 1.00000
O17 O 0.14371 0.20589 0.51857 1.00000
O18 O 0.35629 0.70589 0.48143 1.00000
O19 O 0.85629 0.79411 0.48143 1.00000
O20 O 0.64371 0.29411 0.51857 1.00000
O21 O 0.88146 0.10903 0.60581 1.00000
O22 O 0.61854 0.60903 0.39419 1.00000
O23 O 0.11854 0.89097 0.39419 1.00000
O24 O 0.38146 0.39097 0.60581 1.00000
O25 O 0.46510 0.08554 0.75721 1.00000
O26 O 0.03490 0.58554 0.24279 1.00000
O27 O 0.53490 0.91446 0.24279 1.00000
O28 O 0.96510 0.41446 0.75721 1.00000
O29 O 0.46471 0.70769 0.78890 1.00000
O30 O 0.03529 0.20769 0.21110 1.00000
O31 O 0.53529 0.29231 0.21110 1.00000
O32 O 0.96471 0.79231 0.78890 1.00000
