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Li2Co(CO3)2

Alexandria ALEX

Alex-ID: agm003281663 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li2Co(CO3)2
Alex-ID
agm003281663
Elements
4
Sites
22
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
289.84
ų
Cell a
5.2377
Å
Cell b
7.8059
Å
Cell c
7.4280
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Co(CO3)2
Li
4.00 · 18.2%
Co
2.00 · 9.1%
C
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.9705
eV/atom
Corrected total energy
-161.6488
eV
Raw total energy
-149.4733
eV

Electronic Structure

Indirect band gap
2.5323
eV
Direct band gap
2.5323
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9960
μB

Additional Information

Prototype ID

AB2C2D6_107_spg14

Decomposition

CoCO3 Li2CO3

Computed at

2022-01-14 08:13:27

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: agm003281663).

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 agm003281663
data_agm003281663
_cell_length_a     5.23768
_cell_length_b     7.80587
_cell_length_c     7.42795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.36687
_cell_volume       289.84490
_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 0.59536 0.64986 0.14901 1.00000
  Li2 Li 0.90464 0.85014 0.64901 1.00000
  Li3 Li 0.09536 0.14986 0.35099 1.00000
  Li4 Li 0.40464 0.35014 0.85099 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  C1 C 0.33771 0.71740 0.79692 1.00000
  C2 C 0.16229 0.78260 0.29692 1.00000
  C3 C 0.83771 0.21740 0.70308 1.00000
  C4 C 0.66229 0.28260 0.20308 1.00000
  O1 O 0.40465 0.61308 0.91482 1.00000
  O2 O 0.09535 0.88692 0.41482 1.00000
  O3 O 0.90465 0.11308 0.58518 1.00000
  O4 O 0.59535 0.38692 0.08518 1.00000
  O5 O 0.98176 0.68502 0.19198 1.00000
  O6 O 0.51824 0.81498 0.69198 1.00000
  O7 O 0.48176 0.18502 0.30802 1.00000
  O8 O 0.01824 0.31498 0.80802 1.00000
  O9 O 0.08920 0.71348 0.79439 1.00000
  O10 O 0.41080 0.78652 0.29439 1.00000
  O11 O 0.58920 0.21348 0.70561 1.00000
  O12 O 0.91080 0.28652 0.20561 1.00000
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