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Ga2Cu2H5

Alexandria ALEX

Alex-ID: agm007182409 · Space group: P1 (#1)

Basic Information

Formula
Ga2Cu2H5
Alex-ID
agm007182409
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
96.86
ų
Cell a
6.5709
Å
Cell b
4.6740
Å
Cell c
6.5834
Å
α angle
67.67
°
β angle
138.29
°
γ angle
132.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Cu2H5
H
5.00 · 55.6%
Cu
2.00 · 22.2%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-29.4112
eV
Raw total energy
-29.4112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_343_spg12

Decomposition

CuH4 Ga2Cu GaH6

Computed at

2024-01-03 19:56:58.698843

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: agm007182409).

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 agm007182409
data_agm007182409
_cell_length_a     6.57094
_cell_length_b     4.67395
_cell_length_c     6.58336
_cell_angle_alpha  67.67165
_cell_angle_beta   138.28768
_cell_angle_gamma  132.06988
_cell_volume       96.86400
_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
  H1 H 0.31412 0.56241 0.15591 1.00000
  H2 H 0.66579 0.20661 0.05815 1.00000
  H3 H 0.28292 0.53825 0.73581 1.00000
  H4 H 0.00743 0.87730 0.34846 1.00000
  H5 H 0.99273 0.84497 0.94042 1.00000
  Cu1 Cu 0.04534 0.26164 0.84004 1.00000
  Cu2 Cu 0.69417 0.59690 0.99307 1.00000
  Ga1 Ga 0.48737 0.08439 0.66696 1.00000
  Ga2 Ga 0.51013 0.02752 0.26117 1.00000
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