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LiCu6OF11

Alexandria ALEX

Alex-ID: agm005287592 · Space group: P1 (#1)

Basic Information

Formula
LiCu6OF11
Alex-ID
agm005287592
Elements
4
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
236.25
ų
Cell a
4.7830
Å
Cell b
5.2403
Å
Cell c
9.5266
Å
α angle
92.81
°
β angle
87.03
°
γ angle
82.89
°

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
0.0445
eV/atom
Formation energy
-1.8059
eV/atom
Corrected total energy
-81.7700
eV
Raw total energy
-81.0677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0854
eV
DOS at Fermi level
6.1752
Total magnetisation
3.8536
μB

Additional Information

Prototype ID

ABC6D11_10_spg1

Decomposition

Li2CuF4 CuF2 CuO

Computed at

2023-05-08 01:04:38.323386

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: agm005287592).

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 agm005287592
data_agm005287592
_cell_length_a     4.78299
_cell_length_b     5.24028
_cell_length_c     9.52663
_cell_angle_alpha  92.80681
_cell_angle_beta   87.03308
_cell_angle_gamma  82.88599
_cell_volume       236.25192
_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 0.52983 0.60134 0.14714 1.00000
  Cu1 Cu 0.01159 0.99839 0.01950 1.00000
  Cu2 Cu 0.49234 0.41552 0.85990 1.00000
  Cu3 Cu 0.97605 0.37541 0.66263 1.00000
  Cu4 Cu 0.49346 0.85756 0.66406 1.00000
  Cu5 Cu 0.53792 0.12313 0.35126 1.00000
  Cu6 Cu 0.03175 0.63091 0.35065 1.00000
  O1 O 0.71580 0.62183 0.76208 1.00000
  F1 F 0.21299 0.17563 0.88238 1.00000
  F2 F 0.71307 0.13023 0.72852 1.00000
  F3 F 0.29961 0.69827 0.99162 1.00000
  F4 F 0.25561 0.11681 0.57234 1.00000
  F5 F 0.23346 0.61908 0.61483 1.00000
  F6 F 0.77944 0.38245 0.40431 1.00000
  F7 F 0.77074 0.88441 0.45663 1.00000
  F8 F 0.29793 0.36648 0.25167 1.00000
  F9 F 0.72591 0.28907 0.03956 1.00000
  F10 F 0.31152 0.85386 0.29458 1.00000
  F11 F 0.81932 0.82211 0.15731 1.00000
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