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Rb5P3H2

Alexandria ALEX

Alex-ID: agm011136824 · Space group: Pm (#6)

Basic Information

Formula
Rb5P3H2
Alex-ID
agm011136824
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
335.67
ų
Cell a
5.5357
Å
Cell b
7.1427
Å
Cell c
8.6541
Å
α angle
78.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5P3H2
Rb
5.00 · 50.0%
P
3.00 · 30.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.2943
eV/atom
Corrected total energy
-30.4899
eV
Raw total energy
-30.4899
eV

Electronic Structure

Indirect band gap
0.1161
eV
Direct band gap
0.2894
eV
DOS at Fermi level
2.1601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_663_spg6

Decomposition

Rb2P3 Rb2PH Rb5P4

Computed at

2024-02-19 12:13:22

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: agm011136824).

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 agm011136824
data_agm011136824
_cell_length_a     5.53569
_cell_length_b     7.14274
_cell_length_c     8.65408
_cell_angle_alpha  78.80125
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.66691
_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 0.50000 0.44654 0.96500 1.00000
  Rb2 Rb 0.50000 0.74664 0.28236 1.00000
  Rb3 Rb 0.00000 0.09401 0.44004 1.00000
  Rb4 Rb 0.00000 0.53472 0.60296 1.00000
  Rb5 Rb 0.00000 0.94295 0.87904 1.00000
  P1 P 0.00000 0.52576 0.18834 1.00000
  P2 P 0.50000 0.15932 0.68264 1.00000
  P3 P 0.50000 0.85172 0.65306 1.00000
  H1 H 0.00000 0.54706 0.01835 1.00000
  H2 H 0.50000 0.27263 0.52247 1.00000
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