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In2GaH7

Alexandria ALEX

Alex-ID: agm006201045 · Space group: P1 (#1)

Basic Information

Formula
In2GaH7
Alex-ID
agm006201045
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.58
ų
Cell a
6.7049
Å
Cell b
7.5749
Å
Cell c
5.5656
Å
α angle
113.41
°
β angle
65.67
°
γ angle
139.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GaH7
H
7.00 · 70.0%
Ga
1.00 · 10.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.1386
eV/atom
Corrected total energy
-29.8606
eV
Raw total energy
-29.8606
eV

Electronic Structure

Indirect band gap
2.5210
eV
Direct band gap
2.5406
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_859_spg1

Decomposition

GaH6 Ga InH2

Computed at

2024-01-01 07:04:38

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: agm006201045).

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 agm006201045
data_agm006201045
_cell_length_a     6.70487
_cell_length_b     7.57487
_cell_length_c     5.56561
_cell_angle_alpha  113.40963
_cell_angle_beta   65.67243
_cell_angle_gamma  139.50009
_cell_volume       165.58195
_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 0.03467 0.47592 0.21497 1.00000
  H2 H 0.08021 0.25278 0.71693 1.00000
  H3 H 0.62439 0.60625 0.89381 1.00000
  H4 H 0.08740 0.08313 0.10221 1.00000
  H5 H 0.35874 0.06109 0.50031 1.00000
  H6 H 0.56592 0.95050 0.04890 1.00000
  H7 H 0.72359 0.32734 0.87872 1.00000
  Ga1 Ga 0.84948 0.25820 0.97515 1.00000
  In1 In 0.35343 0.24258 0.80973 1.00000
  In2 In 0.55456 0.79958 0.32744 1.00000
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