Navigation

HEAS Data Platform · Materials Science Database

Rb(P4H)2

Alexandria ALEX

Alex-ID: agm011136838 · Space group: P2/m (#10)

Basic Information

Formula
Rb(P4H)2
Alex-ID
agm011136838
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.71
ų
Cell a
3.5682
Å
Cell b
7.5070
Å
Cell c
8.5985
Å
α angle
78.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(P4H)2
Rb
1.00 · 9.1%
P
8.00 · 72.7%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-51.5775
eV
Raw total energy
-51.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1629_spg12

Decomposition

RbP15 Rb3P11 PH3

Computed at

2024-02-19 12:26:19

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: agm011136838).

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 agm011136838
data_agm011136838
_cell_length_a     3.56821
_cell_length_b     7.50700
_cell_length_c     8.59855
_cell_angle_alpha  78.51352
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.71240
_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 0.50000 0.00000 1.00000
  P1 P 0.50000 0.08860 0.82122 1.00000
  P2 P 0.50000 0.91140 0.17878 1.00000
  P3 P 0.00000 0.58165 0.37750 1.00000
  P4 P 0.50000 0.74802 0.42792 1.00000
  P5 P 0.00000 0.90829 0.80528 1.00000
  P6 P 0.00000 0.09171 0.19472 1.00000
  P7 P 0.50000 0.25198 0.57208 1.00000
  P8 P 0.00000 0.41835 0.62250 1.00000
  H1 H 0.00000 0.07541 0.36353 1.00000
  H2 H 0.00000 0.92459 0.63647 1.00000
Get direct link