Navigation

HEAS Data Platform · Materials Science Database

Rb(GaH3)4

Alexandria ALEX

Alex-ID: agm006502629 · Space group: Im-3m (#229)

Basic Information

Formula
Rb(GaH3)4
Alex-ID
agm006502629
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
195.06
ų
Cell a
6.3279
Å
Cell b
6.3279
Å
Cell c
6.3279
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(GaH3)4
Rb
1.00 · 5.9%
Ga
4.00 · 23.5%
H
12.00 · 70.6%

Energy & Stability

Energy above hull
0.2072
eV/atom
Formation energy
0.0918
eV/atom
Corrected total energy
-50.4015
eV
Raw total energy
-50.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_68_spg1

Decomposition

RbGaH6 GaH6 Ga

Computed at

2024-10-21 17:37:47.256721

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: agm006502629).

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 agm006502629
data_agm006502629
_cell_length_a     6.32794
_cell_length_b     6.32794
_cell_length_c     6.32794
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       195.05880
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
  Ga4 Ga 0.50000 0.50000 0.50000 1.00000
  H1 H 0.74858 0.00000 0.25142 1.00000
  H2 H 0.74858 0.25142 0.00000 1.00000
  H3 H 0.49717 0.74858 0.74858 1.00000
  H4 H 0.74858 0.74858 0.49717 1.00000
  H5 H 0.50283 0.25142 0.25142 1.00000
  H6 H 0.25142 0.74858 0.00000 1.00000
  H7 H 0.00000 0.25142 0.74858 1.00000
  H8 H 0.00000 0.74858 0.25142 1.00000
  H9 H 0.25142 0.25142 0.50283 1.00000
  H10 H 0.74858 0.49717 0.74858 1.00000
  H11 H 0.25142 0.50283 0.25142 1.00000
  H12 H 0.25142 0.00000 0.74858 1.00000
Get direct link