Li3CuF6
Alexandria ALEXAlex-ID: agm005241346 · Space group: C2/c (#15)
Basic Information
Formula
Li3CuF6
Alex-ID
agm005241346
Elements
3
Sites
60
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
633.30
ų
Cell a
8.4541
Å
Cell b
8.4541
Å
Cell c
10.1034
Å
α angle
86.07
°
β angle
86.07
°
γ angle
61.62
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li3CuF6
Li
18.00 · 30.0%
Cu
6.00 · 10.0%
F
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.6090
eV/atom
Corrected total energy
-267.0869
eV
Raw total energy
-267.0870
eV
Electronic Structure
Indirect band gap
0.9071
eV
Direct band gap
0.9112
eV
DOS at Fermi level
-0.4089
Total magnetisation
11.9788
μB
Additional Information
Prototype ID
AB3C6_71_spg15
Decomposition
Li3CuF6
Computed at
2023-01-01 22:41:51.689681
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: agm005241346).
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 agm005241346
data_agm005241346
_cell_length_a 8.45407
_cell_length_b 8.45407
_cell_length_c 10.10337
_cell_angle_alpha 86.07112
_cell_angle_beta 86.07112
_cell_angle_gamma 61.62238
_cell_volume 633.30414
_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 0.94046 0.65626 0.43170 1.00000
Li2 Li 0.99430 0.29617 0.23292 1.00000
Li3 Li 0.65626 0.94046 0.93170 1.00000
Li4 Li 0.86533 0.46968 0.94862 1.00000
Li5 Li 0.46968 0.86533 0.44862 1.00000
Li6 Li 0.67519 0.36661 0.46066 1.00000
Li7 Li 0.81563 0.18437 0.75000 1.00000
Li8 Li 0.63339 0.32481 0.03934 1.00000
Li9 Li 0.70383 0.00570 0.26708 1.00000
Li10 Li 0.29617 0.99430 0.73292 1.00000
Li11 Li 0.36661 0.67519 0.96066 1.00000
Li12 Li 0.18437 0.81563 0.25000 1.00000
Li13 Li 0.32481 0.63339 0.53934 1.00000
Li14 Li 0.53032 0.13467 0.55138 1.00000
Li15 Li 0.13467 0.53032 0.05138 1.00000
Li16 Li 0.34374 0.05954 0.06830 1.00000
Li17 Li 0.00570 0.70383 0.76708 1.00000
Li18 Li 0.05954 0.34374 0.56830 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.66026 0.66609 0.20362 1.00000
Cu3 Cu 0.00000 0.00000 0.50000 1.00000
Cu4 Cu 0.66609 0.66026 0.70362 1.00000
Cu5 Cu 0.33391 0.33974 0.29638 1.00000
Cu6 Cu 0.33974 0.33391 0.79638 1.00000
F1 F 0.93348 0.92137 0.16553 1.00000
F2 F 0.92137 0.93348 0.66553 1.00000
F3 F 0.89482 0.56700 0.11353 1.00000
F4 F 0.89743 0.58618 0.60947 1.00000
F5 F 0.72771 0.77223 0.34082 1.00000
F6 F 0.77223 0.72771 0.84082 1.00000
F7 F 0.91297 0.23977 0.06315 1.00000
F8 F 0.58618 0.89743 0.10947 1.00000
F9 F 0.75541 0.44154 0.30309 1.00000
F10 F 0.90594 0.23834 0.56607 1.00000
F11 F 0.56700 0.89482 0.61353 1.00000
F12 F 0.75504 0.43202 0.80035 1.00000
F13 F 0.59235 0.57266 0.06032 1.00000
F14 F 0.76023 0.08703 0.43685 1.00000
F15 F 0.43202 0.75504 0.30035 1.00000
F16 F 0.57266 0.59235 0.56032 1.00000
F17 F 0.76166 0.09406 0.93393 1.00000
F18 F 0.44154 0.75541 0.80309 1.00000
F19 F 0.55846 0.24459 0.19691 1.00000
F20 F 0.23834 0.90594 0.06607 1.00000
F21 F 0.42734 0.40765 0.43968 1.00000
F22 F 0.56798 0.24496 0.69965 1.00000
F23 F 0.23977 0.91297 0.56315 1.00000
F24 F 0.40765 0.42734 0.93968 1.00000
F25 F 0.24496 0.56798 0.19965 1.00000
F26 F 0.43300 0.10518 0.38647 1.00000
F27 F 0.09406 0.76166 0.43393 1.00000
F28 F 0.24459 0.55846 0.69691 1.00000
F29 F 0.41382 0.10257 0.89053 1.00000
F30 F 0.08703 0.76023 0.93685 1.00000
F31 F 0.22777 0.27229 0.15918 1.00000
F32 F 0.27229 0.22777 0.65918 1.00000
F33 F 0.10257 0.41382 0.39053 1.00000
F34 F 0.10518 0.43300 0.88647 1.00000
F35 F 0.07863 0.06652 0.33447 1.00000
F36 F 0.06652 0.07863 0.83447 1.00000
