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Ga2H5Ru

Alexandria ALEX

Alex-ID: agm006412349 · Space group: P1 (#1)

Basic Information

Formula
Ga2H5Ru
Alex-ID
agm006412349
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
87.37
ų
Cell a
4.5529
Å
Cell b
4.9191
Å
Cell c
4.9354
Å
α angle
120.83
°
β angle
108.53
°
γ angle
91.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H5Ru
Ga
2.00 · 25.0%
H
5.00 · 62.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.0114
eV/atom
Corrected total energy
-31.6242
eV
Raw total energy
-31.6242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_450_spg8

Decomposition

H2 Ga2Ru

Computed at

2024-02-27 23:42:08.876972

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: agm006412349).

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 agm006412349
data_agm006412349
_cell_length_a     4.55291
_cell_length_b     4.91906
_cell_length_c     4.93542
_cell_angle_alpha  120.82658
_cell_angle_beta   108.52705
_cell_angle_gamma  91.86515
_cell_volume       87.36916
_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 0.37770 0.68013 0.76693 1.00000
  Ga2 Ga 0.83353 0.34432 0.73517 1.00000
  H1 H 0.17610 0.24153 0.03207 1.00000
  H2 H 0.04585 0.80167 0.50523 1.00000
  H3 H 0.72357 0.11152 0.07527 1.00000
  H4 H 0.14991 0.95834 0.17750 1.00000
  H5 H 0.56504 0.74274 0.45172 1.00000
  Ru1 Ru 0.90530 0.89676 0.81012 1.00000
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