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In5GaF8

Alexandria ALEX

Alex-ID: agm006118075 · Space group: I-4 (#82)

Basic Information

Formula
In5GaF8
Alex-ID
agm006118075
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
300.39
ų
Cell a
7.5201
Å
Cell b
7.5201
Å
Cell c
7.5201
Å
α angle
89.88
°
β angle
120.07
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In5GaF8
In
5.00 · 35.7%
Ga
1.00 · 7.1%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.1875
eV/atom
Corrected total energy
-58.8663
eV
Raw total energy
-58.8663
eV

Electronic Structure

Indirect band gap
2.4496
eV
Direct band gap
2.4816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_148_spg82

Decomposition

In2GaF5 In InF2

Computed at

2023-08-11 04:38:12.584431

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: agm006118075).

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 agm006118075
data_agm006118075
_cell_length_a     7.52008
_cell_length_b     7.52008
_cell_length_c     7.52008
_cell_angle_alpha  89.87742
_cell_angle_beta   120.07083
_cell_angle_gamma  120.07083
_cell_volume       300.39055
_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
  In1 In 0.73511 0.63033 0.85467 1.00000
  In2 In 0.22434 0.10479 0.36967 1.00000
  In3 In 0.26489 0.11955 0.89521 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  In5 In 0.77566 0.14533 0.88045 1.00000
  Ga1 Ga 0.50000 0.75001 0.25001 1.00000
  F1 F 0.40364 0.66748 0.42904 1.00000
  F2 F 0.76156 0.73616 0.33252 1.00000
  F3 F 0.71060 0.36422 0.04002 1.00000
  F4 F 0.67580 0.34638 0.63578 1.00000
  F5 F 0.32420 0.95998 0.67058 1.00000
  F6 F 0.23844 0.57096 0.97459 1.00000
  F7 F 0.59636 0.02540 0.26384 1.00000
  F8 F 0.28940 0.32942 0.65362 1.00000
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