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Rb4P2H

Alexandria ALEX

Alex-ID: agm011136816 · Space group: Imm2 (#44)

Basic Information

Formula
Rb4P2H
Alex-ID
agm011136816
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
268.29
ų
Cell a
7.8497
Å
Cell b
7.8497
Å
Cell c
7.8497
Å
α angle
135.56
°
β angle
125.90
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4P2H
Rb
4.00 · 57.1%
P
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.2049
eV/atom
Corrected total energy
-19.3644
eV
Raw total energy
-19.3644
eV

Electronic Structure

Indirect band gap
0.0822
eV
Direct band gap
0.0966
eV
DOS at Fermi level
4.0346
Total magnetisation
1.0517
μB

Additional Information

Prototype ID

AB2C4_4643_spg5

Decomposition

Rb2PH Rb5P4 Rb

Computed at

2024-02-19 13:10:49

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: agm011136816).

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 agm011136816
data_agm011136816
_cell_length_a     7.84967
_cell_length_b     7.84967
_cell_length_c     7.84967
_cell_angle_alpha  135.56147
_cell_angle_beta   125.89778
_cell_angle_gamma  72.52180
_cell_volume       268.28793
_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 0.09211 0.00000 0.09211 1.00000
  Rb2 Rb 0.05171 0.68739 0.36432 1.00000
  Rb3 Rb 0.67693 0.31261 0.36432 1.00000
  Rb4 Rb 0.45250 0.50000 0.95250 1.00000
  P1 P 0.71131 0.08585 0.62546 1.00000
  P2 P 0.53961 0.91415 0.62546 1.00000
  H1 H 0.07461 0.50000 0.57461 1.00000
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