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Ga3H4Cl3O2

Alexandria ALEX

Alex-ID: agm006376752 · Space group: P1 (#1)

Basic Information

Formula
Ga3H4Cl3O2
Alex-ID
agm006376752
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
238.75
ų
Cell a
4.1287
Å
Cell b
5.7936
Å
Cell c
10.2235
Å
α angle
92.08
°
β angle
96.67
°
γ angle
100.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3H4Cl3O2
Ga
3.00 · 25.0%
H
4.00 · 33.3%
Cl
3.00 · 25.0%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-1.1415
eV/atom
Corrected total energy
-49.4234
eV
Raw total energy
-48.0188
eV

Electronic Structure

Indirect band gap
1.6270
eV
Direct band gap
1.7103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D4_44_spg1

Decomposition

GaCl2 Ga H2O

Computed at

2024-02-24 14:03:11

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: agm006376752).

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 agm006376752
data_agm006376752
_cell_length_a     4.12868
_cell_length_b     5.79356
_cell_length_c     10.22346
_cell_angle_alpha  92.07716
_cell_angle_beta   96.67180
_cell_angle_gamma  100.06416
_cell_volume       238.74924
_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 0.00050 0.15440 0.04043 1.00000
  Ga2 Ga 0.47740 0.94732 0.19080 1.00000
  Ga3 Ga 0.89528 0.98153 0.78243 1.00000
  H1 H 0.07367 0.40844 0.66741 1.00000
  H2 H 0.29491 0.77295 0.42414 1.00000
  H3 H 0.79945 0.24935 0.56228 1.00000
  H4 H 0.34778 0.55395 0.33761 1.00000
  Cl1 Cl 0.58428 0.41171 0.97870 1.00000
  Cl2 Cl 0.32467 0.79470 0.65552 1.00000
  Cl3 Cl 0.55417 0.25194 0.37221 1.00000
  O1 O 0.27347 0.70842 0.33239 1.00000
  O2 O 0.90229 0.26530 0.65608 1.00000
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