Navigation

HEAS Data Platform · Materials Science Database

Rb2P2H5

Alexandria ALEX

Alex-ID: agm007032016 · Space group: P1 (#1)

Basic Information

Formula
Rb2P2H5
Alex-ID
agm007032016
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.01
ų
Cell a
4.6300
Å
Cell b
5.5926
Å
Cell c
7.0552
Å
α angle
81.98
°
β angle
108.88
°
γ angle
90.26
°

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
0.1522
eV/atom
Formation energy
-0.1724
eV/atom
Corrected total energy
-30.5049
eV
Raw total energy
-30.5049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_233_spg12

Decomposition

RbPH2 RbPH10

Computed at

2024-01-27 20:48:54.760104

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: agm007032016).

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 agm007032016
data_agm007032016
_cell_length_a     4.63001
_cell_length_b     5.59260
_cell_length_c     7.05522
_cell_angle_alpha  81.97935
_cell_angle_beta   108.87545
_cell_angle_gamma  90.25778
_cell_volume       171.01013
_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 0.85158 0.25445 0.77760 1.00000
  Rb2 Rb 0.10434 0.70174 0.23038 1.00000
  P1 P 0.58410 0.25177 0.20801 1.00000
  P2 P 0.30989 0.74374 0.75845 1.00000
  H1 H 0.66767 0.04796 0.36511 1.00000
  H2 H 0.27045 0.93782 0.59400 1.00000
  H3 H 0.63678 0.74887 0.81329 1.00000
  H4 H 0.08132 0.21174 0.20233 1.00000
  H5 H 0.49387 0.10191 0.05083 1.00000
Get direct link