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Ga(H3Ru)2

Alexandria ALEX

Alex-ID: agm098028038 · Space group: Cm (#8)

Basic Information

Formula
Ga(H3Ru)2
Alex-ID
agm098028038
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
67.43
ų
Cell a
3.0651
Å
Cell b
3.0608
Å
Cell c
7.3538
Å
α angle
87.70
°
β angle
78.04
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(H3Ru)2
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
-0.0134
eV/atom
Corrected total energy
-41.1405
eV
Raw total energy
-41.1405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1262_spg8

Decomposition

H8Ru3 GaH3Ru H2

Computed at

2025-04-28 17:31:24

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: agm098028038).

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 agm098028038
data_agm098028038
_cell_length_a     3.06505
_cell_length_b     3.06076
_cell_length_c     7.35375
_cell_angle_alpha  87.70297
_cell_angle_beta   78.04245
_cell_angle_gamma  90.02302
_cell_volume       67.43456
_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 0.77491 0.05397 0.36441 1.00000
  H1 H 0.51690 0.04374 0.88285 1.00000
  H2 H 0.62144 0.52988 0.67339 1.00000
  H3 H 0.90373 0.56824 0.11264 1.00000
  H4 H 0.03809 0.57768 0.83880 1.00000
  H5 H 0.39631 0.07039 0.12548 1.00000
  H6 H 0.11438 0.02772 0.68853 1.00000
  Ru1 Ru 0.96251 0.09302 0.99146 1.00000
  Ru2 Ru 0.17174 0.53536 0.57243 1.00000
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