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In(GaH)2

Alexandria ALEX

Alex-ID: agm002981925 · Space group: P4/mbm (#127)

Basic Information

Formula
In(GaH)2
Alex-ID
agm002981925
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
149.29
ų
Cell a
6.9904
Å
Cell b
6.9904
Å
Cell c
3.0552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(GaH)2
H
4.00 · 40.0%
Ga
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3987
eV/atom
Formation energy
0.3848
eV/atom
Corrected total energy
-26.7672
eV
Raw total energy
-26.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ga InH2

Computed at

2023-03-25 21:28:15.739909

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: agm002981925).

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 agm002981925
data_agm002981925
_cell_length_a     6.99040
_cell_length_b     6.99040
_cell_length_c     3.05520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.29418
_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
  H1 H 0.39480 0.89480 0.00000 1.00000
  H2 H 0.89480 0.60520 0.00000 1.00000
  H3 H 0.60520 0.10520 0.00000 1.00000
  H4 H 0.10520 0.39480 0.00000 1.00000
  Ga1 Ga 0.13188 0.63188 0.50000 1.00000
  Ga2 Ga 0.63188 0.86812 0.50000 1.00000
  Ga3 Ga 0.86812 0.36812 0.50000 1.00000
  Ga4 Ga 0.36812 0.13188 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
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