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GaH2I

Alexandria ALEX

Alex-ID: agm005704934 · Space group: P6_3/mmc (#194)

Basic Information

Formula
GaH2I
Alex-ID
agm005704934
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
254.05
ų
Cell a
5.6290
Å
Cell b
5.5971
Å
Cell c
9.3288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH2I
Ga
2.00 · 25.0%
H
4.00 · 50.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.0783
eV/atom
Corrected total energy
-22.7442
eV
Raw total energy
-22.7442
eV

Electronic Structure

Indirect band gap
1.7795
eV
Direct band gap
1.8773
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8791_spg194

Decomposition

H9I Ga2I3 Ga

Computed at

2023-07-09 21:31:11.658986

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: agm005704934).

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 agm005704934
data_agm005704934
_cell_length_a     5.62902
_cell_length_b     5.59709
_cell_length_c     9.32877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  120.18883
_cell_volume       254.05092
_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 0.66679 0.33357 0.25000 1.00000
  Ga2 Ga 0.33321 0.66643 0.75000 1.00000
  H1 H 0.66643 0.33286 0.70989 1.00000
  H2 H 0.33357 0.66714 0.20989 1.00000
  H3 H 0.33357 0.66714 0.29011 1.00000
  H4 H 0.66643 0.33286 0.79011 1.00000
  I1 I 0.99949 0.99898 0.25000 1.00000
  I2 I 0.00051 0.00102 0.75000 1.00000
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