Navigation

HEAS Data Platform · Materials Science Database

Rb3(PH3)2

Alexandria ALEX

Alex-ID: agm011136596 · Space group: P1 (#1)

Basic Information

Formula
Rb3(PH3)2
Alex-ID
agm011136596
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
285.45
ų
Cell a
4.8263
Å
Cell b
5.3036
Å
Cell c
12.4342
Å
α angle
96.16
°
β angle
96.42
°
γ angle
113.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(PH3)2
Rb
3.00 · 27.3%
P
2.00 · 18.2%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-35.9927
eV
Raw total energy
-35.9927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_727_spg1

Decomposition

RbPH2 RbPH10 RbH

Computed at

2024-02-19 13:47:05

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: agm011136596).

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 agm011136596
data_agm011136596
_cell_length_a     4.82629
_cell_length_b     5.30364
_cell_length_c     12.43425
_cell_angle_alpha  96.15612
_cell_angle_beta   96.41619
_cell_angle_gamma  113.73515
_cell_volume       285.45000
_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 0.00429 0.72440 0.82692 1.00000
  Rb2 Rb 0.58428 0.65326 0.16208 1.00000
  Rb3 Rb 0.15831 0.34319 0.49653 1.00000
  P1 P 0.55598 0.02583 0.65382 1.00000
  P2 P 0.83625 0.19767 0.00298 1.00000
  H1 H 0.76495 0.90886 0.62485 1.00000
  H2 H 0.90199 0.24002 0.12150 1.00000
  H3 H 0.34960 0.37348 0.85254 1.00000
  H4 H 0.32748 0.35406 0.79048 1.00000
  H5 H 0.52153 0.14976 0.00518 1.00000
  H6 H 0.67977 0.07832 0.76936 1.00000
Get direct link