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RbGaH6

Alexandria ALEX

Alex-ID: agm095969698 · Space group: R3 (#146)

Basic Information

Formula
RbGaH6
Alex-ID
agm095969698
Elements
3
Sites
8
Space group
R3 (#146)
Crystal system
trigonal
Volume
109.71
ų
Cell a
5.4219
Å
Cell b
5.4177
Å
Cell c
5.3099
Å
α angle
89.99
°
β angle
119.20
°
γ angle
121.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaH6
Rb
1.00 · 12.5%
Ga
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2291
eV/atom
Corrected total energy
-25.2683
eV
Raw total energy
-25.2683
eV

Electronic Structure

Indirect band gap
4.9042
eV
Direct band gap
4.9042
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_4_spg166

Decomposition

RbGaH6

Computed at

2025-05-27 02:13:15

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: agm095969698).

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 agm095969698
data_agm095969698
_cell_length_a     5.42186
_cell_length_b     5.41768
_cell_length_c     5.30991
_cell_angle_alpha  89.98786
_cell_angle_beta   119.19926
_cell_angle_gamma  121.13522
_cell_volume       109.70998
_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 0.10771 0.56995 0.55371 1.00000
  Ga1 Ga 0.12016 0.06548 0.06055 1.00000
  H1 H 0.70474 0.26959 0.85190 1.00000
  H2 H 0.59718 0.33070 0.79661 1.00000
  H3 H 0.35493 0.94406 0.17644 1.00000
  H4 H 0.86278 0.93222 0.69461 1.00000
  H5 H 0.36377 0.43121 0.16987 1.00000
  H6 H 0.88875 0.95678 0.19631 1.00000
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