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Ga2H5Ru2

Alexandria ALEX

Alex-ID: agm007368238 · Space group: Immm (#71)

Basic Information

Formula
Ga2H5Ru2
Alex-ID
agm007368238
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
102.72
ų
Cell a
10.0500
Å
Cell b
10.0500
Å
Cell c
3.9824
Å
α angle
78.40
°
β angle
78.40
°
γ angle
15.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H5Ru2
Ga
2.00 · 22.2%
H
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3199
eV/atom
Formation energy
0.1584
eV/atom
Corrected total energy
-39.3835
eV
Raw total energy
-39.3835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.2756
Total magnetisation
0.4096
μB

Additional Information

Prototype ID

A2B2C5_525_spg12

Decomposition

GaH3Ru Ru Ga2Ru

Computed at

2024-10-21 21:46:31.733423

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: agm007368238).

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 agm007368238
data_agm007368238
_cell_length_a     10.05003
_cell_length_b     10.05003
_cell_length_c     3.98241
_cell_angle_alpha  78.40052
_cell_angle_beta   78.40052
_cell_angle_gamma  15.11764
_cell_volume       102.72327
_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 0.91140 0.91140 0.09021 1.00000
  Ga2 Ga 0.08860 0.08860 0.90979 1.00000
  H1 H 0.81337 0.81337 0.91210 1.00000
  H2 H 0.18663 0.18663 0.08790 1.00000
  H3 H 0.81316 0.81316 0.46760 1.00000
  H4 H 0.18684 0.18684 0.53240 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.64439 0.64439 0.35347 1.00000
  Ru2 Ru 0.35561 0.35561 0.64653 1.00000
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