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GaH3Ru

Alexandria ALEX

Alex-ID: agm005806985 · Space group: Cmcm (#63)

Basic Information

Formula
GaH3Ru
Alex-ID
agm005806985
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.55
ų
Cell a
2.9879
Å
Cell b
4.2816
Å
Cell c
7.4637
Å
α angle
90.00
°
β angle
101.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH3Ru
Ga
2.00 · 20.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0998
eV/atom
Corrected total energy
-45.0463
eV
Raw total energy
-45.0463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1008
eV
DOS at Fermi level
1.4056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4621_spg63

Decomposition

GaH3Ru

Computed at

2023-07-04 02:07:08.253112

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: agm005806985).

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 agm005806985
data_agm005806985
_cell_length_a     2.98787
_cell_length_b     4.28159
_cell_length_c     7.46368
_cell_angle_alpha  90.00000
_cell_angle_beta   101.54599
_cell_angle_gamma  90.00000
_cell_volume       93.54957
_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
  Ga1 Ga 0.93526 0.25000 0.87051 1.00000
  Ga2 Ga 0.06474 0.75000 0.12949 1.00000
  H1 H 0.67970 0.02113 0.35940 1.00000
  H2 H 0.32030 0.97887 0.64060 1.00000
  H3 H 0.32030 0.52113 0.64060 1.00000
  H4 H 0.67970 0.47887 0.35940 1.00000
  H5 H 0.15541 0.25000 0.31083 1.00000
  H6 H 0.84459 0.75000 0.68917 1.00000
  Ru1 Ru 0.59241 0.25000 0.18482 1.00000
  Ru2 Ru 0.40759 0.75000 0.81518 1.00000
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