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Ga2H7Cl

Alexandria ALEX

Alex-ID: agm006201084 · Space group: P1 (#1)

Basic Information

Formula
Ga2H7Cl
Alex-ID
agm006201084
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.11
ų
Cell a
8.5998
Å
Cell b
8.9551
Å
Cell c
6.6351
Å
α angle
146.24
°
β angle
35.83
°
γ angle
122.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H7Cl
H
7.00 · 70.0%
Ga
2.00 · 20.0%
Cl
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0348
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-32.0081
eV
Raw total energy
-32.0081
eV

Electronic Structure

Indirect band gap
4.3898
eV
Direct band gap
4.6686
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1077_spg1

Decomposition

GaH6 GaH4Cl Ga

Computed at

2023-11-02 10:16:47

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: agm006201084).

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 agm006201084
data_agm006201084
_cell_length_a     8.59984
_cell_length_b     8.95515
_cell_length_c     6.63506
_cell_angle_alpha  146.23529
_cell_angle_beta   35.82691
_cell_angle_gamma  122.29495
_cell_volume       150.11407
_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 0.00972 0.91316 0.21650 1.00000
  H2 H 0.66486 0.10627 0.21658 1.00000
  H3 H 0.34727 0.77019 0.28035 1.00000
  H4 H 0.39873 0.17010 0.99028 1.00000
  H5 H 0.72888 0.41291 0.79966 1.00000
  H6 H 0.48314 0.82379 0.82348 1.00000
  H7 H 0.80864 0.50950 0.83870 1.00000
  Ga1 Ga 0.22786 0.05172 0.17748 1.00000
  Ga2 Ga 0.54516 0.86989 0.05701 1.00000
  Cl1 Cl 0.01813 0.42986 0.06815 1.00000
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