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RbGaH2

Alexandria ALEX

Alex-ID: agm005648604 · Space group: P2_1/c (#14)

Basic Information

Formula
RbGaH2
Alex-ID
agm005648604
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
355.03
ų
Cell a
4.8190
Å
Cell b
7.6086
Å
Cell c
9.7141
Å
α angle
90.00
°
β angle
85.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGaH2
Rb
4.00 · 25.0%
Ga
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.1463
eV/atom
Corrected total energy
-44.2459
eV
Raw total energy
-44.2459
eV

Electronic Structure

Indirect band gap
0.5926
eV
Direct band gap
1.2987
eV
DOS at Fermi level
-0.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8797_spg14

Decomposition

RbGaH2

Computed at

2023-07-09 23:28:11.507877

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: agm005648604).

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 agm005648604
data_agm005648604
_cell_length_a     4.81900
_cell_length_b     7.60859
_cell_length_c     9.71407
_cell_angle_alpha  89.99999
_cell_angle_beta   85.40788
_cell_angle_gamma  90.00000
_cell_volume       355.03088
_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 0.81859 0.95983 0.79869 1.00000
  Rb2 Rb 0.18141 0.45983 0.70131 1.00000
  Rb3 Rb 0.18141 0.04017 0.20131 1.00000
  Rb4 Rb 0.81859 0.54017 0.29869 1.00000
  Ga1 Ga 0.41727 0.64500 0.02179 1.00000
  Ga2 Ga 0.58273 0.35500 0.97821 1.00000
  Ga3 Ga 0.58273 0.14500 0.47821 1.00000
  Ga4 Ga 0.41727 0.85500 0.52179 1.00000
  H1 H 0.29075 0.75560 0.89625 1.00000
  H2 H 0.70925 0.25560 0.60375 1.00000
  H3 H 0.70925 0.24440 0.10375 1.00000
  H4 H 0.29075 0.74440 0.39625 1.00000
  H5 H 0.36411 0.20874 0.92216 1.00000
  H6 H 0.36411 0.29126 0.42216 1.00000
  H7 H 0.63589 0.79126 0.07784 1.00000
  H8 H 0.63589 0.70874 0.57785 1.00000
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