Navigation

HEAS Data Platform · Materials Science Database

Ga(HO)3

Alexandria ALEX

Alex-ID: agm007315369 · Space group: R-3 (#148)

Basic Information

Formula
Ga(HO)3
Alex-ID
agm007315369
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
118.47
ų
Cell a
5.5879
Å
Cell b
5.5879
Å
Cell c
5.5879
Å
α angle
58.26
°
β angle
58.26
°
γ angle
58.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga(HO)3
Ga
2.00 · 14.3%
H
6.00 · 42.9%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0763
eV/atom
Formation energy
-1.6247
eV/atom
Corrected total energy
-77.9920
eV
Raw total energy
-73.7783
eV

Electronic Structure

Indirect band gap
3.7438
eV
Direct band gap
3.9734
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_360_spg166

Decomposition

GaHO2 H2O

Computed at

2024-08-14 00:44:59.663379

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: agm007315369).

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 agm007315369
data_agm007315369
_cell_length_a     5.58792
_cell_length_b     5.58792
_cell_length_c     5.58792
_cell_angle_alpha  58.26278
_cell_angle_beta   58.26278
_cell_angle_gamma  58.26278
_cell_volume       118.46779
_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 0.66235 0.66235 0.66235 1.00000
  Ga2 Ga 0.33765 0.33765 0.33765 1.00000
  H1 H 0.33273 0.88939 0.36505 1.00000
  H2 H 0.88939 0.36505 0.33273 1.00000
  H3 H 0.36505 0.33273 0.88939 1.00000
  H4 H 0.63495 0.66727 0.11061 1.00000
  H5 H 0.11061 0.63495 0.66727 1.00000
  H6 H 0.66727 0.11061 0.63495 1.00000
  O1 O 0.48475 0.07800 0.68832 1.00000
  O2 O 0.68832 0.48475 0.07800 1.00000
  O3 O 0.07800 0.68832 0.48475 1.00000
  O4 O 0.92200 0.31168 0.51525 1.00000
  O5 O 0.31168 0.51525 0.92200 1.00000
  O6 O 0.51525 0.92200 0.31168 1.00000
Get direct link