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GaH7Ru

Alexandria ALEX

Alex-ID: agm094962545 · Space group: Pc (#7)

Basic Information

Formula
GaH7Ru
Alex-ID
agm094962545
Elements
3
Sites
18
Space group
Pc (#7)
Crystal system
monoclinic
Volume
179.68
ų
Cell a
5.3513
Å
Cell b
4.6458
Å
Cell c
7.2291
Å
α angle
91.28
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH7Ru
Ga
2.00 · 11.1%
H
14.00 · 77.8%
Ru
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.0631
eV/atom
Corrected total energy
-71.1018
eV
Raw total energy
-71.1018
eV

Electronic Structure

Indirect band gap
2.9437
eV
Direct band gap
3.0262
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC7_327_spg7

Decomposition

GaH3Ru H2

Computed at

2025-05-28 03:33:27

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: agm094962545).

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 agm094962545
data_agm094962545
_cell_length_a     5.35125
_cell_length_b     4.64578
_cell_length_c     7.22915
_cell_angle_alpha  91.27816
_cell_angle_beta   90.01207
_cell_angle_gamma  90.01655
_cell_volume       179.67726
_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 0.74770 0.96433 0.66704 1.00000
  Ga2 Ga 0.75229 0.46431 0.16704 1.00000
  H1 H 0.60345 0.14951 0.41993 1.00000
  H2 H 0.89656 0.64960 0.91998 1.00000
  H3 H 0.03410 0.91740 0.52351 1.00000
  H4 H 0.46590 0.41720 0.02341 1.00000
  H5 H 0.73738 0.04114 0.12716 1.00000
  H6 H 0.76263 0.54115 0.62717 1.00000
  H7 H 0.16442 0.01945 0.23670 1.00000
  H8 H 0.33557 0.51919 0.73657 1.00000
  H9 H 0.83679 0.22419 0.83149 1.00000
  H10 H 0.66322 0.72413 0.33145 1.00000
  H11 H 0.50171 0.81676 0.89987 1.00000
  H12 H 0.99829 0.31693 0.39995 1.00000
  H13 H 0.10358 0.84989 0.19886 1.00000
  H14 H 0.39642 0.34965 0.69873 1.00000
  Ru1 Ru 0.86561 0.01764 0.33109 1.00000
  Ru2 Ru 0.63439 0.51753 0.83107 1.00000
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