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LiCu6OF11

Alexandria ALEX

Alex-ID: agm005244590 · Space group: P1 (#1)

Basic Information

Formula
LiCu6OF11
Alex-ID
agm005244590
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
221.83
ų
Cell a
4.7385
Å
Cell b
5.5281
Å
Cell c
8.4787
Å
α angle
90.52
°
β angle
88.17
°
γ angle
87.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu6OF11
Li
1.00 · 5.3%
Cu
6.00 · 31.6%
O
1.00 · 5.3%
F
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-1.7655
eV/atom
Corrected total energy
-81.0020
eV
Raw total energy
-80.2997
eV

Electronic Structure

Indirect band gap
0.0078
eV
Direct band gap
0.0277
eV
DOS at Fermi level
10.1787
Total magnetisation
4.0137
μB

Additional Information

Prototype ID

ABC6D11_1_spg1

Decomposition

Li2CuF4 CuF2 CuO

Computed at

2023-05-07 23:35:55.724825

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: agm005244590).

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 agm005244590
data_agm005244590
_cell_length_a     4.73848
_cell_length_b     5.52807
_cell_length_c     8.47869
_cell_angle_alpha  90.51619
_cell_angle_beta   88.16534
_cell_angle_gamma  87.97794
_cell_volume       221.83279
_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 0.20528 0.07772 0.73073 1.00000
  Cu1 Cu 0.97644 0.98668 0.02278 1.00000
  Cu2 Cu 0.45318 0.48991 0.02882 1.00000
  Cu3 Cu 0.01159 0.33294 0.31543 1.00000
  Cu4 Cu 0.47166 0.79406 0.33526 1.00000
  Cu5 Cu 0.65298 0.26112 0.60432 1.00000
  Cu6 Cu 0.00501 0.65622 0.67747 1.00000
  O1 O 0.27949 0.54058 0.23739 1.00000
  F1 F 0.76538 0.27534 0.09777 1.00000
  F2 F 0.21616 0.04458 0.24958 1.00000
  F3 F 0.69438 0.78020 0.10299 1.00000
  F4 F 0.71622 0.09289 0.40709 1.00000
  F5 F 0.77223 0.57313 0.43221 1.00000
  F6 F 0.21455 0.35229 0.60268 1.00000
  F7 F 0.29258 0.83720 0.57160 1.00000
  F8 F 0.69840 0.47956 0.77969 1.00000
  F9 F 0.25838 0.20059 0.93029 1.00000
  F10 F 0.81967 0.98179 0.73155 1.00000
  F11 F 0.19088 0.71820 0.91578 1.00000
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