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GaH8Ru2Se

Alexandria ALEX

Alex-ID: agm007606145 · Space group: P-1 (#2)

Basic Information

Formula
GaH8Ru2Se
Alex-ID
agm007606145
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.76
ų
Cell a
4.3579
Å
Cell b
7.1789
Å
Cell c
5.3493
Å
α angle
61.25
°
β angle
87.00
°
γ angle
54.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH8Ru2Se
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-50.8088
eV
Raw total energy
-50.8088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2089_spg2

Decomposition

H8Ru3 GaH3Ru H2 RuSe2

Computed at

2024-03-10 19:57:43.415115

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: agm007606145).

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 agm007606145
data_agm007606145
_cell_length_a     4.35791
_cell_length_b     7.17892
_cell_length_c     5.34927
_cell_angle_alpha  61.24850
_cell_angle_beta   86.99912
_cell_angle_gamma  54.25097
_cell_volume       112.75866
_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 0.00000 0.00000 1.00000
  H1 H 0.42764 0.86097 0.73141 1.00000
  H2 H 0.75242 0.53997 0.91829 1.00000
  H3 H 0.57236 0.13903 0.26859 1.00000
  H4 H 0.43817 0.08433 0.77304 1.00000
  H5 H 0.56183 0.91567 0.22696 1.00000
  H6 H 0.88231 0.84433 0.73635 1.00000
  H7 H 0.11769 0.15567 0.26365 1.00000
  H8 H 0.24758 0.46003 0.08171 1.00000
  Ru1 Ru 0.74112 0.74221 0.01505 1.00000
  Ru2 Ru 0.25888 0.25779 0.98495 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
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