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LiCO

Alexandria ALEX

Alex-ID: agm002092575 · Space group: P1 (#1)

Basic Information

Formula
LiCO
Alex-ID
agm002092575
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
58.62
ų
Cell a
3.5240
Å
Cell b
3.6377
Å
Cell c
4.8294
Å
α angle
106.08
°
β angle
95.83
°
γ angle
95.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCO
Li
2.00 · 33.3%
C
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7374
eV/atom
Formation energy
-0.9006
eV/atom
Corrected total energy
-37.5956
eV
Raw total energy
-36.1910
eV

Electronic Structure

Indirect band gap
2.3963
eV
Direct band gap
2.7853
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5955_spg1

Decomposition

Li2CO3 Li2O C

Computed at

2021-11-10 21:50:45.030451

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: agm002092575).

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 agm002092575
data_agm002092575
_cell_length_a     3.52396
_cell_length_b     3.63766
_cell_length_c     4.82941
_cell_angle_alpha  106.08104
_cell_angle_beta   95.83424
_cell_angle_gamma  95.90091
_cell_volume       58.61937
_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 0.87137 0.31471 0.19638 1.00000
  Li2 Li 0.31836 0.08375 0.55314 1.00000
  C1 C 0.31808 0.73555 0.89165 1.00000
  C2 C 0.00382 0.56677 0.68272 1.00000
  O1 O 0.34184 0.98969 0.14924 1.00000
  O2 O 0.65499 0.55214 0.83923 1.00000
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