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LiCuCO3

Alexandria ALEX

Alex-ID: agm005240976 · Space group: P-1 (#2)

Basic Information

Formula
LiCuCO3
Alex-ID
agm005240976
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
131.34
ų
Cell a
5.0709
Å
Cell b
5.0339
Å
Cell c
6.8302
Å
α angle
120.11
°
β angle
69.95
°
γ angle
118.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCuCO3
Li
2.00 · 16.7%
Cu
2.00 · 16.7%
C
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-1.6477
eV/atom
Corrected total energy
-80.1169
eV
Raw total energy
-75.9032
eV

Electronic Structure

Indirect band gap
1.6440
eV
Direct band gap
1.8705
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_3_spg12

Decomposition

CuO Li2CO3 Cu CO2

Computed at

2024-10-06 00:27:34

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: agm005240976).

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 agm005240976
data_agm005240976
_cell_length_a     5.07088
_cell_length_b     5.03394
_cell_length_c     6.83018
_cell_angle_alpha  120.11013
_cell_angle_beta   69.94705
_cell_angle_gamma  118.47523
_cell_volume       131.33932
_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 0.26219 0.57406 0.67621 1.00000
  Li2 Li 0.73781 0.42594 0.32379 1.00000
  Cu1 Cu 0.56484 0.30937 0.77760 1.00000
  Cu2 Cu 0.43516 0.69063 0.22240 1.00000
  C1 C 0.92728 0.95698 0.73845 1.00000
  C2 C 0.07272 0.04302 0.26155 1.00000
  O1 O 0.68378 0.68483 0.69013 1.00000
  O2 O 0.16771 0.94589 0.75655 1.00000
  O3 O 0.92824 0.22732 0.76119 1.00000
  O4 O 0.07176 0.77268 0.23881 1.00000
  O5 O 0.83229 0.05411 0.24345 1.00000
  O6 O 0.31622 0.31517 0.30987 1.00000
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