Navigation

HEAS Data Platform · Materials Science Database

Rb(PH2)3

Alexandria ALEX

Alex-ID: agm011138121 · Space group: P1 (#1)

Basic Information

Formula
Rb(PH2)3
Alex-ID
agm011138121
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
183.07
ų
Cell a
4.6520
Å
Cell b
5.5659
Å
Cell c
7.5406
Å
α angle
110.03
°
β angle
89.48
°
γ angle
93.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(PH2)3
Rb
1.00 · 10.0%
P
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-38.6995
eV
Raw total energy
-38.6995
eV

Electronic Structure

Indirect band gap
2.1866
eV
Direct band gap
2.3216
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2459_spg1

Decomposition

RbPH2 PH3 Rb3P7

Computed at

2024-02-19 12:59:52

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: agm011138121).

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 agm011138121
data_agm011138121
_cell_length_a     4.65200
_cell_length_b     5.56586
_cell_length_c     7.54057
_cell_angle_alpha  110.02809
_cell_angle_beta   89.48471
_cell_angle_gamma  93.52758
_cell_volume       183.07320
_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 0.96610 0.02857 0.01159 1.00000
  P1 P 0.30185 0.51124 0.71063 1.00000
  P2 P 0.50619 0.47531 0.95716 1.00000
  P3 P 0.13936 0.13587 0.50001 1.00000
  H1 H 0.27713 0.58942 0.08063 1.00000
  H2 H 0.80319 0.57087 0.28665 1.00000
  H3 H 0.28542 0.95753 0.56020 1.00000
  H4 H 0.88161 0.11154 0.59874 1.00000
  H5 H 0.87059 0.55275 0.37191 1.00000
  H6 H 0.55271 0.52223 0.60249 1.00000
Get direct link