Navigation

HEAS Data Platform · Materials Science Database

Rb6P4H

Alexandria ALEX

Alex-ID: agm011136626 · Space group: Cm (#8)

Basic Information

Formula
Rb6P4H
Alex-ID
agm011136626
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
464.06
ų
Cell a
8.2058
Å
Cell b
8.2058
Å
Cell c
7.8673
Å
α angle
82.18
°
β angle
82.18
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6P4H
Rb
6.00 · 54.5%
P
4.00 · 36.4%
H
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1022
eV/atom
Formation energy
-0.2351
eV/atom
Corrected total energy
-33.2711
eV
Raw total energy
-33.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2548
eV
DOS at Fermi level
2.9839
Total magnetisation
0.7646
μB

Additional Information

Prototype ID

AB4C6_805_spg8

Decomposition

Rb2PH Rb5P4 Rb

Computed at

2024-02-19 13:21:12

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: agm011136626).

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 agm011136626
data_agm011136626
_cell_length_a     8.20575
_cell_length_b     8.20575
_cell_length_c     7.86726
_cell_angle_alpha  82.18151
_cell_angle_beta   82.18151
_cell_angle_gamma  115.09566
_cell_volume       464.05823
_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 0.02861 0.56650 0.26154 1.00000
  Rb2 Rb 0.32765 0.32765 0.41269 1.00000
  Rb3 Rb 0.43857 0.76180 0.71747 1.00000
  Rb4 Rb 0.98210 0.98210 0.91771 1.00000
  Rb5 Rb 0.56650 0.02861 0.26154 1.00000
  Rb6 Rb 0.76180 0.43857 0.71747 1.00000
  P1 P 0.93212 0.93212 0.43913 1.00000
  P2 P 0.70836 0.70836 0.36726 1.00000
  P3 P 0.85779 0.12791 0.55301 1.00000
  P4 P 0.12791 0.85779 0.55301 1.00000
  H1 H 0.04810 0.04810 0.26828 1.00000
Get direct link