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Ga2H7C

Alexandria ALEX

Alex-ID: agm006200926 · Space group: P1 (#1)

Basic Information

Formula
Ga2H7C
Alex-ID
agm006200926
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.47
ų
Cell a
11.9313
Å
Cell b
10.8280
Å
Cell c
13.3056
Å
α angle
160.89
°
β angle
20.50
°
γ angle
163.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.1283
eV/atom
Corrected total energy
-39.2437
eV
Raw total energy
-39.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_995_spg1

Decomposition

H4C Ga GaH6

Computed at

2024-02-01 11:19:36

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: agm006200926).

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 agm006200926
data_agm006200926
_cell_length_a     11.93133
_cell_length_b     10.82800
_cell_length_c     13.30561
_cell_angle_alpha  160.89035
_cell_angle_beta   20.50492
_cell_angle_gamma  163.41875
_cell_volume       151.47299
_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 0.17513 0.58755 0.06200 1.00000
  H2 H 0.93801 0.99516 0.75377 1.00000
  H3 H 0.37433 0.53617 0.74177 1.00000
  H4 H 0.73653 0.11393 0.27001 1.00000
  H5 H 0.55610 0.83382 0.39168 1.00000
  H6 H 0.37143 0.55079 0.51445 1.00000
  H7 H 0.87961 0.39557 0.04897 1.00000
  C1 C 0.09195 0.37880 0.90163 1.00000
  Ga1 Ga 0.36512 0.87831 0.69537 1.00000
  Ga2 Ga 0.74419 0.78729 0.08851 1.00000
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