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Ga2H5Ru2

Alexandria ALEX

Alex-ID: agm007129180 · Space group: C2/c (#15)

Basic Information

Formula
Ga2H5Ru2
Alex-ID
agm007129180
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
169.51
ų
Cell a
6.2165
Å
Cell b
6.2165
Å
Cell c
10.0474
Å
α angle
73.60
°
β angle
73.60
°
γ angle
27.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H5Ru2
Ga
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-80.8955
eV
Raw total energy
-80.8954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1741_spg15

Decomposition

GaH3Ru Ru Ga2Ru

Computed at

2024-03-05 12:29:45.576909

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: agm007129180).

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 agm007129180
data_agm007129180
_cell_length_a     6.21646
_cell_length_b     6.21646
_cell_length_c     10.04737
_cell_angle_alpha  73.59623
_cell_angle_beta   73.59623
_cell_angle_gamma  27.14556
_cell_volume       169.51031
_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 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.47577 0.52423 0.75000 1.00000
  Ga4 Ga 0.52423 0.47577 0.25000 1.00000
  H1 H 0.74756 0.65490 0.22229 1.00000
  H2 H 0.34510 0.25244 0.27771 1.00000
  H3 H 0.65490 0.74756 0.72229 1.00000
  H4 H 0.25244 0.34510 0.77771 1.00000
  H5 H 0.38391 0.42397 0.55269 1.00000
  H6 H 0.61609 0.57603 0.44731 1.00000
  H7 H 0.42397 0.38391 0.05269 1.00000
  H8 H 0.57603 0.61609 0.94731 1.00000
  H9 H 0.00000 0.00000 0.00000 1.00000
  H10 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.87177 0.85700 0.15520 1.00000
  Ru2 Ru 0.12823 0.14300 0.84480 1.00000
  Ru3 Ru 0.85700 0.87177 0.65520 1.00000
  Ru4 Ru 0.14300 0.12823 0.34480 1.00000
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