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Li3Co2(CO3)4

Alexandria ALEX

Alex-ID: agm005255659 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Li3Co2(CO3)4
Alex-ID
agm005255659
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.53
ų
Cell a
5.4323
Å
Cell b
6.3027
Å
Cell c
8.4427
Å
α angle
84.13
°
β angle
107.33
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Co2(CO3)4
Li
3.00 · 14.3%
Co
2.00 · 9.5%
C
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-1.8617
eV/atom
Corrected total energy
-155.4779
eV
Raw total energy
-143.3024
eV

Electronic Structure

Indirect band gap
0.9391
eV
Direct band gap
0.9599
eV
DOS at Fermi level
-0.0604
Total magnetisation
6.9839
μB

Additional Information

Prototype ID

A2B3C4D12_39_spg1

Decomposition

LiO8 CoCO3 Li2CO3 CO2

Computed at

2023-05-08 19:03:57.279786

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: agm005255659).

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 agm005255659
data_agm005255659
_cell_length_a     5.43234
_cell_length_b     6.30270
_cell_length_c     8.44271
_cell_angle_alpha  84.13404
_cell_angle_beta   107.32654
_cell_angle_gamma  115.22414
_cell_volume       249.53368
_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 0.53662 0.05940 0.31205 1.00000
  Li2 Li 0.16688 0.96271 0.67923 1.00000
  Li3 Li 0.25802 0.49000 0.85712 1.00000
  Co1 Co 0.87394 0.01347 0.00470 1.00000
  Co2 Co 0.66459 0.50406 0.49593 1.00000
  C1 C 0.33346 0.40203 0.21484 1.00000
  C2 C 0.92808 0.88545 0.29946 1.00000
  C3 C 0.74380 0.12884 0.70021 1.00000
  C4 C 0.72627 0.61312 0.78880 1.00000
  O1 O 0.16144 0.35627 0.06801 1.00000
  O2 O 0.12860 0.92281 0.23672 1.00000
  O3 O 0.71344 0.92540 0.20980 1.00000
  O4 O 0.27707 0.45820 0.33925 1.00000
  O5 O 0.57929 0.39258 0.25196 1.00000
  O6 O 0.93730 0.81261 0.45258 1.00000
  O7 O 0.66975 0.19169 0.54699 1.00000
  O8 O 0.49130 0.53695 0.66725 1.00000
  O9 O 0.95223 0.62630 0.75463 1.00000
  O10 O 0.57453 0.06935 0.79237 1.00000
  O11 O 0.99056 0.12587 0.76451 1.00000
  O12 O 0.72082 0.67026 0.92794 1.00000
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