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GaCuH4

Alexandria ALEX

Alex-ID: agm007357795 · Space group: P-1 (#2)

Basic Information

Formula
GaCuH4
Alex-ID
agm007357795
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
130.36
ų
Cell a
5.4879
Å
Cell b
4.6125
Å
Cell c
5.2643
Å
α angle
90.03
°
β angle
101.97
°
γ angle
90.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCuH4
Ga
2.00 · 16.7%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
0.0708
eV/atom
Corrected total energy
-39.4469
eV
Raw total energy
-39.4469
eV

Electronic Structure

Indirect band gap
2.1544
eV
Direct band gap
2.4270
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_17_spg2

Decomposition

CuH4 Ga2Cu GaH6

Computed at

2024-02-09 09:18:08

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: agm007357795).

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 agm007357795
data_agm007357795
_cell_length_a     5.48793
_cell_length_b     4.61255
_cell_length_c     5.26430
_cell_angle_alpha  90.02723
_cell_angle_beta   101.97034
_cell_angle_gamma  90.13741
_cell_volume       130.35894
_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 0.64651 0.19032 0.28109 1.00000
  Ga2 Ga 0.35349 0.80968 0.71891 1.00000
  Cu1 Cu 0.64314 0.31751 0.78119 1.00000
  Cu2 Cu 0.35686 0.68249 0.21881 1.00000
  H1 H 0.82893 0.25911 0.57045 1.00000
  H2 H 0.36063 0.32200 0.22040 1.00000
  H3 H 0.82929 0.26025 0.07201 1.00000
  H4 H 0.36385 0.17245 0.72036 1.00000
  H5 H 0.17107 0.74089 0.42955 1.00000
  H6 H 0.63937 0.67800 0.77960 1.00000
  H7 H 0.17071 0.73975 0.92799 1.00000
  H8 H 0.63615 0.82755 0.27964 1.00000
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