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GaHI

Alexandria ALEX

Alex-ID: agm005602734 · Space group: Pm (#6)

Basic Information

Formula
GaHI
Alex-ID
agm005602734
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
234.51
ų
Cell a
6.2616
Å
Cell b
4.1390
Å
Cell c
12.0514
Å
α angle
91.38
°
β angle
89.06
°
γ angle
131.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHI
Ga
2.00 · 33.3%
H
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7151
eV/atom
Formation energy
0.4665
eV/atom
Corrected total energy
-12.8394
eV
Raw total energy
-12.8394
eV

Electronic Structure

Indirect band gap
0.3536
eV
Direct band gap
0.3536
eV
DOS at Fermi level
0.0395
Total magnetisation
2.0008
μB

Additional Information

Prototype ID

ABC_3856_spg25

Decomposition

H9I Ga2I3 Ga

Computed at

2023-06-19 10:21:36.196692

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: agm005602734).

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 agm005602734
data_agm005602734
_cell_length_a     6.26155
_cell_length_b     4.13902
_cell_length_c     12.05140
_cell_angle_alpha  91.37686
_cell_angle_beta   89.06476
_cell_angle_gamma  131.31849
_cell_volume       234.50992
_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 0.87020 0.11624 0.97971 1.00000
  Ga2 Ga 0.37030 0.61175 0.90707 1.00000
  H1 H 0.37232 0.09235 0.34085 1.00000
  H2 H 0.87299 0.60401 0.54782 1.00000
  I1 I 0.37520 0.10548 0.75135 1.00000
  I2 I 0.87467 0.63180 0.13525 1.00000
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