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GaH2Cl3

Alexandria ALEX

Alex-ID: agm005754980 · Space group: Cmcm (#63)

Basic Information

Formula
GaH2Cl3
Alex-ID
agm005754980
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
279.75
ų
Cell a
6.8935
Å
Cell b
6.5723
Å
Cell c
6.8935
Å
α angle
90.00
°
β angle
63.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH2Cl3
Ga
2.00 · 16.7%
H
4.00 · 33.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.0382
eV/atom
Corrected total energy
-38.9989
eV
Raw total energy
-38.9989
eV

Electronic Structure

Indirect band gap
3.2646
eV
Direct band gap
3.2646
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1512
μB

Additional Information

Prototype ID

AB2C3_1739_spg63

Decomposition

Ga3Cl7 H3Cl

Computed at

2023-07-09 21:45:25.676211

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: agm005754980).

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 agm005754980
data_agm005754980
_cell_length_a     6.89353
_cell_length_b     6.57234
_cell_length_c     6.89353
_cell_angle_alpha  90.00000
_cell_angle_beta   63.60144
_cell_angle_gamma  90.00000
_cell_volume       279.75475
_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 0.05845 0.25000 0.05845 1.00000
  Ga2 Ga 0.94155 0.75000 0.94155 1.00000
  H1 H 0.69047 0.25000 0.79400 1.00000
  H2 H 0.30953 0.75000 0.20600 1.00000
  H3 H 0.20600 0.75000 0.30953 1.00000
  H4 H 0.79400 0.25000 0.69047 1.00000
  Cl1 Cl 0.75874 0.75000 0.75874 1.00000
  Cl2 Cl 0.24126 0.25000 0.24126 1.00000
  Cl3 Cl 0.78230 0.50000 0.21770 1.00000
  Cl4 Cl 0.78230 0.00000 0.21770 1.00000
  Cl5 Cl 0.21770 0.50000 0.78230 1.00000
  Cl6 Cl 0.21770 0.00000 0.78230 1.00000
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