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LiCO2

Alexandria ALEX

Alex-ID: agm005259398 · Space group: P2_1/c (#14)

Basic Information

Formula
LiCO2
Alex-ID
agm005259398
Elements
3
Sites
16
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
177.48
ų
Cell a
4.8745
Å
Cell b
3.9785
Å
Cell c
9.8888
Å
α angle
67.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCO2
Li
4.00 · 25.0%
C
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.9668
eV/atom
Corrected total energy
-115.6858
eV
Raw total energy
-110.0674
eV

Electronic Structure

Indirect band gap
3.8483
eV
Direct band gap
3.8776
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_738_spg14

Decomposition

Li2CO3 CO2 C

Computed at

2023-05-07 05:07:33.503376

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: agm005259398).

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 agm005259398
data_agm005259398
_cell_length_a     4.87449
_cell_length_b     3.97851
_cell_length_c     9.88884
_cell_angle_alpha  67.73459
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.47743
_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 0.50560 0.71019 0.78755 1.00000
  Li2 Li 0.99440 0.71019 0.28755 1.00000
  Li3 Li 0.49440 0.28981 0.21245 1.00000
  Li4 Li 0.00560 0.28981 0.71245 1.00000
  C1 C 0.62834 0.11901 0.50086 1.00000
  C2 C 0.87166 0.11901 0.00086 1.00000
  C3 C 0.37166 0.88099 0.49914 1.00000
  C4 C 0.12834 0.88099 0.99914 1.00000
  O1 O 0.72646 0.07472 0.62496 1.00000
  O2 O 0.77354 0.07472 0.12496 1.00000
  O3 O 0.27354 0.92528 0.37504 1.00000
  O4 O 0.22646 0.92528 0.87504 1.00000
  O5 O 0.71456 0.33515 0.37786 1.00000
  O6 O 0.78544 0.33515 0.87786 1.00000
  O7 O 0.28544 0.66485 0.62214 1.00000
  O8 O 0.21456 0.66485 0.12214 1.00000
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