Navigation

HEAS Data Platform · Materials Science Database

Rb4PH3

Alexandria ALEX

Alex-ID: agm011137166 · Space group: Cm (#8)

Basic Information

Formula
Rb4PH3
Alex-ID
agm011137166
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
282.08
ų
Cell a
7.7794
Å
Cell b
7.7794
Å
Cell c
7.7847
Å
α angle
74.89
°
β angle
74.89
°
γ angle
38.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4PH3
Rb
4.00 · 50.0%
P
1.00 · 12.5%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0578
eV/atom
Formation energy
-0.2260
eV/atom
Corrected total energy
-20.8074
eV
Raw total energy
-20.8074
eV

Electronic Structure

Indirect band gap
0.9867
eV
Direct band gap
0.9867
eV
DOS at Fermi level
-0.0311
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_0_spg71

Decomposition

Rb2PH RbH

Computed at

2024-02-19 12:42:30

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: agm011137166).

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 agm011137166
data_agm011137166
_cell_length_a     7.77939
_cell_length_b     7.77939
_cell_length_c     7.78471
_cell_angle_alpha  74.89349
_cell_angle_beta   74.89349
_cell_angle_gamma  38.53267
_cell_volume       282.08419
_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 0.03422 0.03422 0.47999 1.00000
  Rb2 Rb 0.77852 0.77852 0.50330 1.00000
  Rb3 Rb 0.00138 0.00138 0.99420 1.00000
  Rb4 Rb 0.31072 0.31072 0.89452 1.00000
  P1 P 0.43238 0.43238 0.28705 1.00000
  H1 H 0.17080 0.17080 0.68980 1.00000
  H2 H 0.52503 0.52503 0.15565 1.00000
  H3 H 0.87416 0.87416 0.78316 1.00000
Get direct link