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Li3Cr2CuO6

Alexandria ALEX

Alex-ID: agm005277385 · Space group: C2/m (#12)

Basic Information

Formula
Li3Cr2CuO6
Alex-ID
agm005277385
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
109.72
ų
Cell a
6.6120
Å
Cell b
6.6120
Å
Cell c
5.9105
Å
α angle
77.10
°
β angle
77.10
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Cr2CuO6
Li
3.00 · 25.0%
Cr
2.00 · 16.7%
Cu
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-2.0523
eV/atom
Corrected total energy
-83.5249
eV
Raw total energy
-75.2851
eV

Electronic Structure

Indirect band gap
0.4657
eV
Direct band gap
0.5423
eV
DOS at Fermi level
-0.2319
Total magnetisation
3.9901
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

LiCu2O3 Li3CrO4 LiCrO2

Computed at

2023-04-21 15:28:28.682430

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: agm005277385).

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 agm005277385
data_agm005277385
_cell_length_a     6.61202
_cell_length_b     6.61202
_cell_length_c     5.91052
_cell_angle_alpha  77.10248
_cell_angle_beta   77.10248
_cell_angle_gamma  25.86176
_cell_volume       109.71930
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.16242 0.16242 0.16770 1.00000
  Li3 Li 0.83758 0.83758 0.83230 1.00000
  Cr1 Cr 0.16608 0.16608 0.67013 1.00000
  Cr2 Cr 0.83392 0.83392 0.32987 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.66297 0.66297 0.90306 1.00000
  O2 O 0.32828 0.32828 0.56795 1.00000
  O3 O 0.33703 0.33703 0.09694 1.00000
  O4 O 0.99364 0.99364 0.23970 1.00000
  O5 O 0.00636 0.00636 0.76030 1.00000
  O6 O 0.67172 0.67172 0.43205 1.00000
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