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Ge2H6Ru

Alexandria ALEX

Alex-ID: agm097639243 · Space group: Cm (#8)

Basic Information

Formula
Ge2H6Ru
Alex-ID
agm097639243
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
86.68
ų
Cell a
3.2558
Å
Cell b
3.4195
Å
Cell c
8.1157
Å
α angle
101.52
°
β angle
78.49
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2H6Ru
Ge
2.00 · 22.2%
H
6.00 · 66.7%
Ru
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2566
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-36.8011
eV
Raw total energy
-36.8011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4303
eV
DOS at Fermi level
1.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6243_spg1

Decomposition

GeH8 H2 Ge3Ru2

Computed at

2025-04-29 23:06:37

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: agm097639243).

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 agm097639243
data_agm097639243
_cell_length_a     3.25577
_cell_length_b     3.41952
_cell_length_c     8.11566
_cell_angle_alpha  101.51677
_cell_angle_beta   78.48945
_cell_angle_gamma  89.98754
_cell_volume       86.67754
_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
  Ge1 Ge 0.00818 0.99285 0.95734 1.00000
  Ge2 Ge 0.84452 0.15024 0.28421 1.00000
  H1 H 0.47273 0.51746 0.02432 1.00000
  H2 H 0.69125 0.31491 0.58890 1.00000
  H3 H 0.62720 0.87711 0.71804 1.00000
  H4 H 0.30700 0.18351 0.35885 1.00000
  H5 H 0.13500 0.37754 0.70252 1.00000
  H6 H 0.83000 0.66230 0.31109 1.00000
  Ru1 Ru 0.58413 0.42407 0.80473 1.00000
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