Navigation

HEAS Data Platform · Materials Science Database

RbGaH3

Alexandria ALEX

Alex-ID: agm078216623 · Space group: P1 (#1)

Basic Information

Formula
RbGaH3
Alex-ID
agm078216623
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.11
ų
Cell a
5.3106
Å
Cell b
5.3955
Å
Cell c
7.4718
Å
α angle
99.11
°
β angle
110.85
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaH3
Rb
2.00 · 20.0%
Ga
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.1820
eV/atom
Corrected total energy
-29.2526
eV
Raw total energy
-29.2526
eV

Electronic Structure

Indirect band gap
1.8480
eV
Direct band gap
2.0522
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_288_spg11

Decomposition

RbGaH2 RbGaH4

Computed at

2025-05-28 00:49:20

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: agm078216623).

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 agm078216623
data_agm078216623
_cell_length_a     5.31056
_cell_length_b     5.39549
_cell_length_c     7.47180
_cell_angle_alpha  99.11392
_cell_angle_beta   110.84781
_cell_angle_gamma  90.28373
_cell_volume       197.11083
_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 0.91535 0.53187 0.05385 1.00000
  Rb2 Rb 0.11175 0.01332 0.56677 1.00000
  Ga1 Ga 0.48121 0.07586 0.10680 1.00000
  Ga2 Ga 0.59045 0.44843 0.52013 1.00000
  H1 H 0.36996 0.28408 0.97305 1.00000
  H2 H 0.31389 0.81566 0.99985 1.00000
  H3 H 0.46811 0.14923 0.32680 1.00000
  H4 H 0.68640 0.60105 0.37268 1.00000
  H5 H 0.79504 0.04827 0.14169 1.00000
  H6 H 0.26784 0.53223 0.43839 1.00000
Get direct link