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Li3CuO2

Alexandria ALEX

Alex-ID: agm005696415 · Space group: Ibam (#72)

Basic Information

Formula
Li3CuO2
Alex-ID
agm005696415
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
114.28
ų
Cell a
5.0951
Å
Cell b
4.7444
Å
Cell c
5.8712
Å
α angle
66.17
°
β angle
64.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3CuO2
Li
6.00 · 50.0%
Cu
2.00 · 16.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.7195
eV/atom
Corrected total energy
-60.2698
eV
Raw total energy
-57.4606
eV

Electronic Structure

Indirect band gap
1.8078
eV
Direct band gap
1.9920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_12_spg72

Decomposition

LiCuO Li2O

Computed at

2023-08-22 09:18:13.203948

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: agm005696415).

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 agm005696415
data_agm005696415
_cell_length_a     5.09509
_cell_length_b     4.74444
_cell_length_c     5.87117
_cell_angle_alpha  66.16710
_cell_angle_beta   64.27583
_cell_angle_gamma  90.00019
_cell_volume       114.27758
_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 0.49225 0.24224 0.51542 1.00000
  Li2 Li 0.00778 0.75773 0.48458 1.00000
  Li3 Li 0.50775 0.75776 0.48458 1.00000
  Li4 Li 0.99222 0.24227 0.51542 1.00000
  Li5 Li 0.25000 0.49998 0.00000 1.00000
  Li6 Li 0.75000 0.50002 1.00000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.63839 0.42047 0.72324 1.00000
  O2 O 0.86161 0.14373 0.27674 1.00000
  O3 O 0.13839 0.85627 0.72326 1.00000
  O4 O 0.36161 0.57953 0.27676 1.00000
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