Navigation

HEAS Data Platform · Materials Science Database

Rb2P2H5

Alexandria ALEX

Alex-ID: agm011138176 · Space group: Cm (#8)

Basic Information

Formula
Rb2P2H5
Alex-ID
agm011138176
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.23
ų
Cell a
6.3875
Å
Cell b
6.3875
Å
Cell c
7.4540
Å
α angle
54.44
°
β angle
54.44
°
γ angle
51.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2P2H5
Rb
2.00 · 22.2%
P
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.2201
eV/atom
Corrected total energy
-30.9340
eV
Raw total energy
-30.9340
eV

Electronic Structure

Indirect band gap
0.2131
eV
Direct band gap
0.7517
eV
DOS at Fermi level
0.0803
Total magnetisation
1.0091
μB

Additional Information

Prototype ID

A2B2C5_613_spg2

Decomposition

RbPH2 RbPH10

Computed at

2024-02-19 12:54:37

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: agm011138176).

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 agm011138176
data_agm011138176
_cell_length_a     6.38746
_cell_length_b     6.38746
_cell_length_c     7.45397
_cell_angle_alpha  54.43966
_cell_angle_beta   54.43966
_cell_angle_gamma  51.24320
_cell_volume       181.23351
_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 0.44881 0.44881 0.95714 1.00000
  Rb2 Rb 0.91235 0.91235 0.50966 1.00000
  P1 P 0.18148 0.18148 0.86042 1.00000
  P2 P 0.19700 0.19700 0.56151 1.00000
  H1 H 0.90563 0.90563 0.89993 1.00000
  H2 H 0.51712 0.51712 0.39530 1.00000
  H3 H 0.82051 0.82051 0.00979 1.00000
  H4 H 0.58343 0.58343 0.39520 1.00000
  H5 H 0.01709 0.01709 0.05666 1.00000
Get direct link