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LiCuF2

Alexandria ALEX

Alex-ID: agm005106972 · Space group: R3m (#160)

Basic Information

Formula
LiCuF2
Alex-ID
agm005106972
Elements
3
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
38.95
ų
Cell a
2.8403
Å
Cell b
2.8403
Å
Cell c
5.8109
Å
α angle
75.85
°
β angle
75.85
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuF2
Li
1.00 · 25.0%
Cu
1.00 · 25.0%
F
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1952
eV/atom
Formation energy
-2.0743
eV/atom
Corrected total energy
-17.2120
eV
Raw total energy
-17.2120
eV

Electronic Structure

Indirect band gap
0.5211
eV
Direct band gap
0.6340
eV
DOS at Fermi level
-0.3274
Total magnetisation
0.1305
μB

Additional Information

Prototype ID

ABC2_2531_spg160

Decomposition

Li2CuF4 Cu

Computed at

2022-07-06 16:53:28.940777

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: agm005106972).

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 agm005106972
data_agm005106972
_cell_length_a     2.84027
_cell_length_b     2.84027
_cell_length_c     5.81091
_cell_angle_alpha  75.85415
_cell_angle_beta   75.85415
_cell_angle_gamma  60.00000
_cell_volume       38.94692
_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 0.66746 0.66746 0.99763 1.00000
  Cu1 Cu 0.49963 0.49963 0.50110 1.00000
  F1 F 0.06921 0.06921 0.79238 1.00000
  F2 F 0.26370 0.26370 0.20889 1.00000
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