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Li3(CuO2)2

Alexandria ALEX

Alex-ID: agm003267453 · Space group: C2 (#5)

Basic Information

Formula
Li3(CuO2)2
Alex-ID
agm003267453
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.71
ų
Cell a
5.2767
Å
Cell b
5.2767
Å
Cell c
4.6977
Å
α angle
82.95
°
β angle
82.95
°
γ angle
127.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3(CuO2)2
Li
3.00 · 33.3%
Cu
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-1.5440
eV/atom
Corrected total energy
-47.7898
eV
Raw total energy
-44.9806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3323
eV
DOS at Fermi level
2.5842
Total magnetisation
0.9634
μB

Additional Information

Prototype ID

A2B3C4_59_spg5

Decomposition

Li3CuO3 CuO

Computed at

2021-12-03 13:13:22.078685

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: agm003267453).

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 agm003267453
data_agm003267453
_cell_length_a     5.27673
_cell_length_b     5.27673
_cell_length_c     4.69771
_cell_angle_alpha  82.94718
_cell_angle_beta   82.94718
_cell_angle_gamma  127.48785
_cell_volume       99.71167
_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 0.46298 0.53702 0.50000 1.00000
  Li2 Li 0.96523 0.03477 0.00000 1.00000
  Li3 Li 0.04123 0.95877 0.50000 1.00000
  Cu1 Cu 0.74500 0.25500 0.50000 1.00000
  Cu2 Cu 0.25114 0.74886 0.00000 1.00000
  O1 O 0.64346 0.87787 0.73567 1.00000
  O2 O 0.34940 0.12357 0.73159 1.00000
  O3 O 0.87643 0.65060 0.26841 1.00000
  O4 O 0.12213 0.35654 0.26433 1.00000
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