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Rb5P3H4

Alexandria ALEX

Alex-ID: agm011136820 · Space group: P1 (#1)

Basic Information

Formula
Rb5P3H4
Alex-ID
agm011136820
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
361.23
ų
Cell a
5.7294
Å
Cell b
5.8569
Å
Cell c
11.2642
Å
α angle
99.15
°
β angle
104.44
°
γ angle
89.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5P3H4
Rb
5.00 · 41.7%
P
3.00 · 25.0%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.2913
eV/atom
Corrected total energy
-37.5215
eV
Raw total energy
-37.5215
eV

Electronic Structure

Indirect band gap
1.4905
eV
Direct band gap
1.5262
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_383_spg1

Decomposition

RbPH2 Rb2PH

Computed at

2024-02-19 12:49:06

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: agm011136820).

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 agm011136820
data_agm011136820
_cell_length_a     5.72943
_cell_length_b     5.85689
_cell_length_c     11.26423
_cell_angle_alpha  99.14871
_cell_angle_beta   104.44242
_cell_angle_gamma  89.33122
_cell_volume       361.23359
_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 0.84799 0.27242 0.27834 1.00000
  Rb2 Rb 0.51502 0.87396 0.62190 1.00000
  Rb3 Rb 0.32986 0.77205 0.26806 1.00000
  Rb4 Rb 0.02786 0.35421 0.65107 1.00000
  Rb5 Rb 0.67596 0.70662 0.95332 1.00000
  P1 P 0.15219 0.12012 0.98716 1.00000
  P2 P 0.43165 0.32225 0.45523 1.00000
  P3 P 0.10327 0.88668 0.81360 1.00000
  H1 H 0.49683 0.36904 0.59027 1.00000
  H2 H 0.79469 0.74407 0.20496 1.00000
  H3 H 0.17791 0.35641 0.96461 1.00000
  H4 H 0.40850 0.12961 0.05274 1.00000
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