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Rb3P5H

Alexandria ALEX

Alex-ID: agm011136853 · Space group: Cm (#8)

Basic Information

Formula
Rb3P5H
Alex-ID
agm011136853
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
283.08
ų
Cell a
7.9101
Å
Cell b
7.9101
Å
Cell c
5.9704
Å
α angle
71.63
°
β angle
71.63
°
γ angle
112.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3P5H
Rb
3.00 · 33.3%
P
5.00 · 55.6%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0686
eV/atom
Formation energy
-0.3399
eV/atom
Corrected total energy
-36.2510
eV
Raw total energy
-36.2510
eV

Electronic Structure

Indirect band gap
0.1084
eV
Direct band gap
0.4399
eV
DOS at Fermi level
1.1736
Total magnetisation
1.0212
μB

Additional Information

Prototype ID

AB3C5_873_spg8

Decomposition

RbPH2 Rb2P3 Rb3P7

Computed at

2024-02-19 13:21:37

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: agm011136853).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011136853
data_agm011136853
_cell_length_a     7.91011
_cell_length_b     7.91011
_cell_length_c     5.97036
_cell_angle_alpha  71.62844
_cell_angle_beta   71.62844
_cell_angle_gamma  112.79697
_cell_volume       283.07591
_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 0.40698 0.40698 0.68523 1.00000
  Rb2 Rb 0.72611 0.16805 0.07863 1.00000
  Rb3 Rb 0.16805 0.72611 0.07863 1.00000
  P1 P 0.02988 0.19532 0.42122 1.00000
  P2 P 0.94966 0.69359 0.67964 1.00000
  P3 P 0.69649 0.69649 0.95979 1.00000
  P4 P 0.69359 0.94966 0.67964 1.00000
  P5 P 0.19532 0.02988 0.42122 1.00000
  H1 H 0.80337 0.80337 0.07860 1.00000
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