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Li(CuO2)2

Alexandria ALEX

Alex-ID: agm096081968 · Space group: P2/m (#10)

Basic Information

Formula
Li(CuO2)2
Alex-ID
agm096081968
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
72.31
ų
Cell a
4.9881
Å
Cell b
2.8236
Å
Cell c
5.4880
Å
α angle
90.00
°
β angle
69.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(CuO2)2
Li
1.00 · 14.3%
Cu
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1530
eV/atom
Formation energy
-1.0159
eV/atom
Corrected total energy
-37.1780
eV
Raw total energy
-34.3688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.6564
Total magnetisation
1.7366
μB

Additional Information

Prototype ID

AB2C4_136_spg10

Decomposition

LiCu2O3 Cu5O6 LiO8

Computed at

2025-04-10 21:41:32

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: agm096081968).

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 agm096081968
data_agm096081968
_cell_length_a     4.98810
_cell_length_b     2.82361
_cell_length_c     5.48797
_cell_angle_alpha  90.00000
_cell_angle_beta   69.31797
_cell_angle_gamma  90.00000
_cell_volume       72.31391
_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 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  O1 O 0.17778 0.50000 0.63511 1.00000
  O2 O 0.35763 0.00000 0.06614 1.00000
  O3 O 0.64237 0.00000 0.93386 1.00000
  O4 O 0.82222 0.50000 0.36489 1.00000
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