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Ga2CuH6

Alexandria ALEX

Alex-ID: agm097874792 · Space group: Cm (#8)

Basic Information

Formula
Ga2CuH6
Alex-ID
agm097874792
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.10
ų
Cell a
3.5691
Å
Cell b
3.5705
Å
Cell c
7.5884
Å
α angle
76.08
°
β angle
76.09
°
γ angle
87.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CuH6
Ga
2.00 · 22.2%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2733
eV/atom
Formation energy
0.2422
eV/atom
Corrected total energy
-27.4772
eV
Raw total energy
-27.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6409_spg1

Decomposition

CuH4 Ga2Cu GaH6

Computed at

2025-04-29 17:33:23

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: agm097874792).

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 agm097874792
data_agm097874792
_cell_length_a     3.56913
_cell_length_b     3.57046
_cell_length_c     7.58841
_cell_angle_alpha  76.08239
_cell_angle_beta   76.08565
_cell_angle_gamma  87.62895
_cell_volume       91.09529
_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 0.19218 0.19259 0.18828 1.00000
  Ga2 Ga 0.90081 0.90089 0.53970 1.00000
  Cu1 Cu 0.39729 0.39710 0.72313 1.00000
  H1 H 0.26101 0.26086 0.94959 1.00000
  H2 H 0.55819 0.55816 0.49736 1.00000
  H3 H 0.44401 0.91887 0.73222 1.00000
  H4 H 0.66901 0.15861 0.19373 1.00000
  H5 H 0.91888 0.44387 0.73222 1.00000
  H6 H 0.15863 0.66906 0.19378 1.00000
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