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Ga3H2Cl3

Alexandria ALEX

Alex-ID: agm006370141 · Space group: P1 (#1)

Basic Information

Formula
Ga3H2Cl3
Alex-ID
agm006370141
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.07
ų
Cell a
6.8479
Å
Cell b
5.8409
Å
Cell c
5.5306
Å
α angle
101.15
°
β angle
63.43
°
γ angle
78.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H2Cl3
Ga
3.00 · 37.5%
H
2.00 · 25.0%
Cl
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.7392
eV/atom
Corrected total energy
-25.2429
eV
Raw total energy
-25.2429
eV

Electronic Structure

Indirect band gap
1.8188
eV
Direct band gap
1.9087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1665_spg1

Decomposition

Ga4HCl6 GaH4Cl Ga

Computed at

2024-02-23 19:44:33

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: agm006370141).

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 agm006370141
data_agm006370141
_cell_length_a     6.84793
_cell_length_b     5.84089
_cell_length_c     5.53059
_cell_angle_alpha  101.15427
_cell_angle_beta   63.42791
_cell_angle_gamma  78.93189
_cell_volume       184.07214
_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 0.29950 0.96394 0.10153 1.00000
  Ga2 Ga 0.68652 0.06371 0.90788 1.00000
  Ga3 Ga 0.01307 0.90071 0.96762 1.00000
  H1 H 0.39384 0.20895 0.18730 1.00000
  H2 H 0.58688 0.81815 0.82632 1.00000
  Cl1 Cl 0.31930 0.77258 0.42084 1.00000
  Cl2 Cl 0.00445 0.52666 0.00045 1.00000
  Cl3 Cl 0.69643 0.24529 0.58806 1.00000
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