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RbGa2H

Alexandria ALEX

Alex-ID: agm005779078 · Space group: I4/mmm (#139)

Basic Information

Formula
RbGa2H
Alex-ID
agm005779078
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.53
ų
Cell a
3.8695
Å
Cell b
3.8695
Å
Cell c
11.4555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa2H
Rb
2.00 · 25.0%
Ga
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3229
eV/atom
Formation energy
0.0978
eV/atom
Corrected total energy
-19.7495
eV
Raw total energy
-19.7495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.2285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3583_spg71

Decomposition

RbGaH2 RbGa3

Computed at

2023-07-10 02:21:49.095313

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: agm005779078).

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 agm005779078
data_agm005779078
_cell_length_a     3.86952
_cell_length_b     3.86952
_cell_length_c     11.45552
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99756
_cell_volume       171.52571
_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 0.24980 0.75020 0.25000 1.00000
  Rb2 Rb 0.75020 0.24980 0.75000 1.00000
  Ga1 Ga 0.74989 0.25011 0.04920 1.00000
  Ga2 Ga 0.25011 0.74989 0.54920 1.00000
  Ga3 Ga 0.74989 0.25011 0.45080 1.00000
  Ga4 Ga 0.25011 0.74989 0.95080 1.00000
  H1 H 0.74986 0.25014 0.25000 1.00000
  H2 H 0.25014 0.74986 0.75000 1.00000
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