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Rb5PH4

Alexandria ALEX

Alex-ID: agm011136811 · Space group: Pm (#6)

Basic Information

Formula
Rb5PH4
Alex-ID
agm011136811
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
288.01
ų
Cell a
5.8591
Å
Cell b
4.4629
Å
Cell c
11.1987
Å
α angle
79.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5PH4
Rb
5.00 · 50.0%
P
1.00 · 10.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-0.2280
eV/atom
Corrected total energy
-25.4866
eV
Raw total energy
-25.4866
eV

Electronic Structure

Indirect band gap
1.6595
eV
Direct band gap
1.9121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_649_spg12

Decomposition

Rb2PH RbH

Computed at

2024-02-19 12:54:06

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: agm011136811).

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 agm011136811
data_agm011136811
_cell_length_a     5.85912
_cell_length_b     4.46294
_cell_length_c     11.19870
_cell_angle_alpha  79.58451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.00857
_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 0.00000 0.69315 0.38497 1.00000
  Rb2 Rb 0.50000 0.11978 0.51058 1.00000
  Rb3 Rb 0.50000 0.48044 0.79004 1.00000
  Rb4 Rb 0.00000 0.87660 0.98070 1.00000
  Rb5 Rb 0.50000 0.28851 0.16444 1.00000
  P1 P 0.00000 0.11013 0.66348 1.00000
  H1 H 0.50000 0.87063 0.98402 1.00000
  H2 H 0.00000 0.43660 0.66273 1.00000
  H3 H 0.00000 0.28589 0.17285 1.00000
  H4 H 0.50000 0.69665 0.35041 1.00000
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