Navigation

HEAS Data Platform · Materials Science Database

Rb4P2H

Alexandria ALEX

Alex-ID: agm011136878 · Space group: Pm (#6)

Basic Information

Formula
Rb4P2H
Alex-ID
agm011136878
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
274.50
ų
Cell a
4.7813
Å
Cell b
7.1238
Å
Cell c
8.0631
Å
α angle
88.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4P2H
Rb
4.00 · 57.1%
P
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.1897
eV/atom
Corrected total energy
-19.2579
eV
Raw total energy
-19.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9750
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C4_2569_spg12

Decomposition

Rb2PH Rb5P4 Rb

Computed at

2024-02-19 13:10:26

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: agm011136878).

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 agm011136878
data_agm011136878
_cell_length_a     4.78130
_cell_length_b     7.12382
_cell_length_c     8.06311
_cell_angle_alpha  88.18229
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.50027
_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 0.96305 0.12500 1.00000
  Rb2 Rb 0.00000 0.52272 0.53924 1.00000
  Rb3 Rb 0.00000 0.00063 0.66894 1.00000
  Rb4 Rb 0.00000 0.49903 0.05948 1.00000
  P1 P 0.50000 0.65066 0.80283 1.00000
  P2 P 0.50000 0.34577 0.80052 1.00000
  H1 H 0.00000 0.84018 0.29711 1.00000
Get direct link