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Li2InGaF8

Alexandria ALEX

Alex-ID: agm077630965 · Space group: P2/m (#10)

Basic Information

Formula
Li2InGaF8
Alex-ID
agm077630965
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
143.64
ų
Cell a
4.7575
Å
Cell b
3.1829
Å
Cell c
9.4987
Å
α angle
90.00
°
β angle
92.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2InGaF8
Li
2.00 · 16.7%
In
1.00 · 8.3%
Ga
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-2.9875
eV/atom
Corrected total energy
-56.8405
eV
Raw total energy
-56.8405
eV

Electronic Structure

Indirect band gap
4.6030
eV
Direct band gap
4.6030
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0701
μB

Additional Information

Prototype ID

ABC2D8_519_spg2

Decomposition

InF3 LiGaF4 Li3GaF6

Computed at

2025-01-09 16:31:41

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: agm077630965).

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 agm077630965
data_agm077630965
_cell_length_a     4.75748
_cell_length_b     3.18288
_cell_length_c     9.49870
_cell_angle_alpha  90.00000
_cell_angle_beta   92.98756
_cell_angle_gamma  90.00000
_cell_volume       143.63859
_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
  Li1 Li 0.00173 0.50000 0.73767 1.00000
  Li2 Li 0.99827 0.50000 0.26233 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  F1 F 0.21385 0.00000 0.36172 1.00000
  F2 F 0.78615 0.00000 0.63828 1.00000
  F3 F 0.32009 0.50000 0.59133 1.00000
  F4 F 0.67991 0.50000 0.40867 1.00000
  F5 F 0.19104 0.00000 0.84032 1.00000
  F6 F 0.80896 0.00000 0.15968 1.00000
  F7 F 0.29482 0.50000 0.10249 1.00000
  F8 F 0.70518 0.50000 0.89751 1.00000
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