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Ga2H7Ru2

Alexandria ALEX

Alex-ID: agm006339286 · Space group: C2/m (#12)

Basic Information

Formula
Ga2H7Ru2
Alex-ID
agm006339286
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.04
ų
Cell a
5.7800
Å
Cell b
5.7800
Å
Cell c
4.9857
Å
α angle
85.11
°
β angle
85.11
°
γ angle
128.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H7Ru2
Ga
2.00 · 18.2%
H
7.00 · 63.6%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3117
eV/atom
Formation energy
0.1756
eV/atom
Corrected total energy
-45.3572
eV
Raw total energy
-45.3572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1168_spg12

Decomposition

GaH3Ru H2

Computed at

2024-02-24 17:03:38

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: agm006339286).

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 agm006339286
data_agm006339286
_cell_length_a     5.77998
_cell_length_b     5.77998
_cell_length_c     4.98570
_cell_angle_alpha  85.10707
_cell_angle_beta   85.10707
_cell_angle_gamma  128.91483
_cell_volume       127.03877
_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 0.31844 0.68156 0.00000 1.00000
  Ga2 Ga 0.68156 0.31844 0.00000 1.00000
  H1 H 0.94787 0.79788 0.87798 1.00000
  H2 H 0.20212 0.05213 0.12202 1.00000
  H3 H 0.05213 0.20212 0.12202 1.00000
  H4 H 0.79788 0.94787 0.87798 1.00000
  H5 H 0.00000 0.00000 0.50000 1.00000
  H6 H 0.65877 0.65877 0.34895 1.00000
  H7 H 0.34123 0.34123 0.65105 1.00000
  Ru1 Ru 0.31610 0.31610 0.29824 1.00000
  Ru2 Ru 0.68390 0.68390 0.70176 1.00000
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