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Rb(Ga3H)2

Alexandria ALEX

Alex-ID: agm005773410 · Space group: P-1 (#2)

Basic Information

Formula
Rb(Ga3H)2
Alex-ID
agm005773410
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
175.73
ų
Cell a
6.6441
Å
Cell b
6.4075
Å
Cell c
4.8895
Å
α angle
111.59
°
β angle
106.53
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Ga3H)2
Rb
1.00 · 11.1%
Ga
6.00 · 66.7%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-25.6490
eV
Raw total energy
-25.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2457_spg2

Decomposition

RbGa7 RbGaH4 Ga

Computed at

2023-07-07 08:20:28.093442

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: agm005773410).

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 agm005773410
data_agm005773410
_cell_length_a     6.64410
_cell_length_b     6.40754
_cell_length_c     4.88947
_cell_angle_alpha  111.59112
_cell_angle_beta   106.53413
_cell_angle_gamma  100.45153
_cell_volume       175.72881
_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 0.25423 0.41881 0.82096 1.00000
  Ga2 Ga 0.80970 0.31691 0.64882 1.00000
  Ga3 Ga 0.74577 0.58119 0.17904 1.00000
  Ga4 Ga 0.46906 0.10630 0.80065 1.00000
  Ga5 Ga 0.19030 0.68309 0.35118 1.00000
  Ga6 Ga 0.53094 0.89370 0.19935 1.00000
  H1 H 0.73342 0.52185 0.50304 1.00000
  H2 H 0.26658 0.47815 0.49696 1.00000
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