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Co3C2

Alexandria ALEX

Alex-ID: agm005507992 · Space group: Fdd2 (#43)

Basic Information

Formula
Co3C2
Alex-ID
agm005507992
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
88.31
ų
Cell a
7.1965
Å
Cell b
5.7544
Å
Cell c
4.9650
Å
α angle
84.00
°
β angle
52.68
°
γ angle
43.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3C2
Co
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
0.2554
eV/atom
Corrected total energy
-77.0841
eV
Raw total energy
-77.0841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
7.0563
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_99_spg43

Decomposition

C Co

Computed at

2023-03-19 17:04:05.982257

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: agm005507992).

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 agm005507992
data_agm005507992
_cell_length_a     7.19648
_cell_length_b     5.75436
_cell_length_c     4.96500
_cell_angle_alpha  83.99817
_cell_angle_beta   52.67654
_cell_angle_gamma  43.32529
_cell_volume       88.30923
_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 0.43162 0.22674 0.58391 1.00000
  Co2 Co 0.75773 0.58391 0.22674 1.00000
  Co3 Co 0.02326 0.81838 0.49227 1.00000
  Co4 Co 0.66609 0.49227 0.81838 1.00000
  Co5 Co 0.11505 0.88495 0.88495 1.00000
  Co6 Co 0.36505 0.13495 0.13495 1.00000
  C1 C 0.42777 0.40674 0.89766 1.00000
  C2 C 0.26783 0.89766 0.40674 1.00000
  C3 C 0.84326 0.82223 0.98217 1.00000
  C4 C 0.35234 0.98217 0.82223 1.00000
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