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RbP4H3

Alexandria ALEX

Alex-ID: agm011136636 · Space group: Cm (#8)

Basic Information

Formula
RbP4H3
Alex-ID
agm011136636
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
172.58
ų
Cell a
6.7676
Å
Cell b
6.7676
Å
Cell c
5.7587
Å
α angle
74.00
°
β angle
74.00
°
γ angle
43.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbP4H3
Rb
1.00 · 12.5%
P
4.00 · 50.0%
H
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1307
eV/atom
Formation energy
-0.1164
eV/atom
Corrected total energy
-33.2573
eV
Raw total energy
-33.2573
eV

Electronic Structure

Indirect band gap
1.6458
eV
Direct band gap
1.6458
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1702_spg44

Decomposition

Rb3P11 PH3 Rb3P7

Computed at

2024-02-19 12:41:13

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: agm011136636).

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 agm011136636
data_agm011136636
_cell_length_a     6.76756
_cell_length_b     6.76756
_cell_length_c     5.75870
_cell_angle_alpha  74.00173
_cell_angle_beta   74.00173
_cell_angle_gamma  43.24736
_cell_volume       172.58247
_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 0.16202 0.16202 0.67292 1.00000
  P1 P 0.07663 0.62491 0.14575 1.00000
  P2 P 0.62491 0.07663 0.14575 1.00000
  P3 P 0.97945 0.97945 0.26733 1.00000
  P4 P 0.42178 0.42178 0.83974 1.00000
  H1 H 0.62161 0.62161 0.95385 1.00000
  H2 H 0.92483 0.92483 0.52566 1.00000
  H3 H 0.67874 0.67874 0.97427 1.00000
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