Li3GaF6
Alexandria ALEXAlex-ID: agm005269694 · Space group: C2/c (#15)
Basic Information
Formula
Li3GaF6
Alex-ID
agm005269694
Elements
3
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
642.70
ų
Cell a
8.4904
Å
Cell b
8.4904
Å
Cell c
10.1688
Å
α angle
85.70
°
β angle
85.70
°
γ angle
61.66
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3GaF6
Li
18.00 · 30.0%
Ga
6.00 · 10.0%
F
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-3.1316
eV/atom
Corrected total energy
-291.6598
eV
Raw total energy
-291.6598
eV
Electronic Structure
Indirect band gap
6.3505
eV
Direct band gap
6.3505
eV
DOS at Fermi level
0.0000
Total magnetisation
0.4719
μB
Additional Information
Prototype ID
AB3C6_71_spg15
Decomposition
Li3GaF6
Computed at
2023-01-01 22:41:51.737681
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: agm005269694).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005269694
data_agm005269694
_cell_length_a 8.49035
_cell_length_b 8.49035
_cell_length_c 10.16876
_cell_angle_alpha 85.69624
_cell_angle_beta 85.69624
_cell_angle_gamma 61.65901
_cell_volume 642.69564
_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 0.87293 0.46524 0.44730 1.00000
Li2 Li 0.53476 0.12707 0.05270 1.00000
Li3 Li 0.12707 0.53476 0.55270 1.00000
Li4 Li 0.46524 0.87293 0.94730 1.00000
Li5 Li 0.70748 0.00773 0.77220 1.00000
Li6 Li 0.99227 0.29252 0.72780 1.00000
Li7 Li 0.19167 0.80833 0.75000 1.00000
Li8 Li 0.80833 0.19167 0.25000 1.00000
Li9 Li 0.65443 0.93969 0.43068 1.00000
Li10 Li 0.06031 0.34557 0.06932 1.00000
Li11 Li 0.34557 0.06031 0.56932 1.00000
Li12 Li 0.93969 0.65443 0.93068 1.00000
Li13 Li 0.32683 0.62757 0.03832 1.00000
Li14 Li 0.37243 0.67317 0.46168 1.00000
Li15 Li 0.67317 0.37243 0.96168 1.00000
Li16 Li 0.62757 0.32683 0.53832 1.00000
Li17 Li 0.29252 0.99227 0.22780 1.00000
Li18 Li 0.00773 0.70748 0.27220 1.00000
Ga1 Ga 0.66432 0.65999 0.20342 1.00000
Ga2 Ga 0.34001 0.33568 0.29658 1.00000
Ga3 Ga 0.33568 0.34001 0.79658 1.00000
Ga4 Ga 0.65999 0.66432 0.70342 1.00000
Ga5 Ga 0.00000 0.00000 0.50000 1.00000
Ga6 Ga 0.00000 0.00000 0.00000 1.00000
F1 F 0.24164 0.55719 0.19519 1.00000
F2 F 0.22776 0.26922 0.66373 1.00000
F3 F 0.26922 0.22776 0.16373 1.00000
F4 F 0.77224 0.73078 0.33627 1.00000
F5 F 0.76165 0.08398 0.94013 1.00000
F6 F 0.91602 0.23835 0.55987 1.00000
F7 F 0.23835 0.91602 0.05987 1.00000
F8 F 0.08398 0.76165 0.44013 1.00000
F9 F 0.73078 0.77224 0.83627 1.00000
F10 F 0.76323 0.09081 0.43499 1.00000
F11 F 0.09081 0.76323 0.93499 1.00000
F12 F 0.23677 0.90919 0.56501 1.00000
F13 F 0.44281 0.75836 0.30481 1.00000
F14 F 0.42874 0.41206 0.93403 1.00000
F15 F 0.41206 0.42874 0.43403 1.00000
F16 F 0.57126 0.58794 0.06597 1.00000
F17 F 0.58596 0.89118 0.60649 1.00000
F18 F 0.10882 0.41404 0.89351 1.00000
F19 F 0.41404 0.10882 0.39351 1.00000
F20 F 0.89118 0.58596 0.10649 1.00000
F21 F 0.92611 0.93371 0.16737 1.00000
F22 F 0.06629 0.07389 0.33263 1.00000
F23 F 0.07389 0.06629 0.83263 1.00000
F24 F 0.93371 0.92611 0.66737 1.00000
F25 F 0.75836 0.44281 0.80481 1.00000
F26 F 0.55719 0.24164 0.69519 1.00000
F27 F 0.10854 0.43117 0.38819 1.00000
F28 F 0.58794 0.57126 0.56597 1.00000
F29 F 0.89146 0.56883 0.61181 1.00000
F30 F 0.43117 0.10854 0.88819 1.00000
F31 F 0.24550 0.56526 0.69891 1.00000
F32 F 0.43474 0.75450 0.80109 1.00000
F33 F 0.75450 0.43474 0.30109 1.00000
F34 F 0.56526 0.24550 0.19891 1.00000
F35 F 0.90919 0.23677 0.06501 1.00000
F36 F 0.56883 0.89146 0.11181 1.00000
