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Rb4PH3

Alexandria ALEX

Alex-ID: agm011136898 · Space group: Pm (#6)

Basic Information

Formula
Rb4PH3
Alex-ID
agm011136898
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
257.56
ų
Cell a
5.8609
Å
Cell b
4.4002
Å
Cell c
9.9873
Å
α angle
89.90
°
β angle
90.00
°
γ angle
90.00
°

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
0.0539
eV/atom
Formation energy
-0.2299
eV/atom
Corrected total energy
-20.8389
eV
Raw total energy
-20.8389
eV

Electronic Structure

Indirect band gap
0.8296
eV
Direct band gap
0.8296
eV
DOS at Fermi level
-0.0830
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_1729_spg12

Decomposition

Rb2PH RbH

Computed at

2024-02-19 12:41:56

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: agm011136898).

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 agm011136898
data_agm011136898
_cell_length_a     5.86091
_cell_length_b     4.40022
_cell_length_c     9.98725
_cell_angle_alpha  89.89705
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.56370
_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 0.50000 0.54258 0.41092 1.00000
  Rb2 Rb 0.00000 0.04273 0.66900 1.00000
  Rb3 Rb 0.50000 0.54250 0.86429 1.00000
  Rb4 Rb 0.00000 0.55309 0.10944 1.00000
  P1 P 0.50000 0.03250 0.14868 1.00000
  H1 H 0.50000 0.04232 0.62477 1.00000
  H2 H 0.50000 0.36122 0.14053 1.00000
  H3 H 0.00000 0.54197 0.82004 1.00000
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