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Li4CuF5

Alexandria ALEX

Alex-ID: agm005505523 · Space group: I4/m (#87)

Basic Information

Formula
Li4CuF5
Alex-ID
agm005505523
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
93.91
ų
Cell a
5.2204
Å
Cell b
5.2204
Å
Cell c
5.2204
Å
α angle
98.70
°
β angle
98.70
°
γ angle
134.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4CuF5
Li
4.00 · 40.0%
Cu
1.00 · 10.0%
F
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1099
eV/atom
Formation energy
-2.7043
eV/atom
Corrected total energy
-45.9611
eV
Raw total energy
-45.9611
eV

Electronic Structure

Indirect band gap
1.1516
eV
Direct band gap
1.6860
eV
DOS at Fermi level
-0.0128
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Li2CuF4 Cu LiF

Computed at

2023-03-20 06:56:30.010577

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: agm005505523).

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 agm005505523
data_agm005505523
_cell_length_a     5.22043
_cell_length_b     5.22043
_cell_length_c     5.22043
_cell_angle_alpha  98.69519
_cell_angle_beta   98.69519
_cell_angle_gamma  134.23832
_cell_volume       93.90971
_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 0.81011 0.60936 0.41946 1.00000
  Li2 Li 0.39064 0.81011 0.20075 1.00000
  Li3 Li 0.60936 0.18989 0.79925 1.00000
  Li4 Li 0.18989 0.39064 0.58054 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  F1 F 0.88087 0.32403 0.20490 1.00000
  F2 F 0.50000 0.50000 0.00000 1.00000
  F3 F 0.67597 0.88087 0.55684 1.00000
  F4 F 0.32403 0.11913 0.44316 1.00000
  F5 F 0.11913 0.67597 0.79510 1.00000
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