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Co(C2O3)2

Alexandria ALEX

Alex-ID: agm005266151 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Co(C2O3)2
Alex-ID
agm005266151
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
319.35
ų
Cell a
8.5869
Å
Cell b
8.5869
Å
Cell c
7.6276
Å
α angle
56.78
°
β angle
56.78
°
γ angle
44.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(C2O3)2
Co
2.00 · 9.1%
C
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.9594
eV/atom
Formation energy
-0.5299
eV/atom
Corrected total energy
-159.1953
eV
Raw total energy
-147.0199
eV

Electronic Structure

Indirect band gap
0.6277
eV
Direct band gap
0.6694
eV
DOS at Fermi level
-0.4996
Total magnetisation
10.0002
μB

Additional Information

Prototype ID

AB4C6_358_spg15

Decomposition

CoCO3 CO2 C

Computed at

2023-05-09 00:15:31.363440

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: agm005266151).

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 agm005266151
data_agm005266151
_cell_length_a     8.58690
_cell_length_b     8.58690
_cell_length_c     7.62758
_cell_angle_alpha  56.78130
_cell_angle_beta   56.78130
_cell_angle_gamma  44.82250
_cell_volume       319.34553
_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
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  C1 C 0.25355 0.02054 0.44249 1.00000
  C2 C 0.97946 0.74645 0.05751 1.00000
  C3 C 0.74645 0.97946 0.55751 1.00000
  C4 C 0.02054 0.25355 0.94249 1.00000
  C5 C 0.15961 0.92168 0.65852 1.00000
  C6 C 0.07832 0.84039 0.84148 1.00000
  C7 C 0.84039 0.07832 0.34148 1.00000
  C8 C 0.92168 0.15961 0.15852 1.00000
  O1 O 0.34869 0.91748 0.30122 1.00000
  O2 O 0.08252 0.65131 0.19878 1.00000
  O3 O 0.65131 0.08252 0.69878 1.00000
  O4 O 0.91748 0.34869 0.80122 1.00000
  O5 O 0.24170 0.19099 0.40355 1.00000
  O6 O 0.80901 0.75830 0.09645 1.00000
  O7 O 0.75830 0.80901 0.59645 1.00000
  O8 O 0.19099 0.24170 0.90355 1.00000
  O9 O 0.54427 0.78107 0.97321 1.00000
  O10 O 0.21893 0.45573 0.52679 1.00000
  O11 O 0.45573 0.21893 0.02679 1.00000
  O12 O 0.78107 0.54427 0.47321 1.00000
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