Navigation

HEAS Data Platform · Materials Science Database

Rb3P3H2

Alexandria ALEX

Alex-ID: agm011137553 · Space group: C2 (#5)

Basic Information

Formula
Rb3P3H2
Alex-ID
agm011137553
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
220.29
ų
Cell a
6.2000
Å
Cell b
6.2000
Å
Cell c
6.7084
Å
α angle
75.05
°
β angle
75.05
°
γ angle
63.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3P3H2
Rb
3.00 · 37.5%
P
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.3577
eV/atom
Corrected total energy
-28.4736
eV
Raw total energy
-28.4736
eV

Electronic Structure

Indirect band gap
1.8894
eV
Direct band gap
1.9725
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_318_spg2

Decomposition

RbPH2 Rb2P3 Rb2PH

Computed at

2024-02-19 12:11:07

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: agm011137553).

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 agm011137553
data_agm011137553
_cell_length_a     6.20002
_cell_length_b     6.20002
_cell_length_c     6.70837
_cell_angle_alpha  75.04711
_cell_angle_beta   75.04711
_cell_angle_gamma  63.72089
_cell_volume       220.29197
_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 0.35085 0.64915 0.50000 1.00000
  Rb2 Rb 0.16032 0.31511 0.19408 1.00000
  Rb3 Rb 0.68489 0.83968 0.80592 1.00000
  P1 P 0.06266 0.21152 0.75089 1.00000
  P2 P 0.11403 0.88597 0.00000 1.00000
  P3 P 0.78848 0.93734 0.24911 1.00000
  H1 H 0.91511 0.19263 0.62320 1.00000
  H2 H 0.80737 0.08489 0.37680 1.00000
Get direct link