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HEAS Data Platform · Materials Science Database

Co2C

Alexandria ALEX

Alex-ID: agm005503071 · Space group: P-31m (#162)

Basic Information

Formula
Co2C
Alex-ID
agm005503071
Elements
2
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
82.03
ų
Cell a
4.6775
Å
Cell b
4.6775
Å
Cell c
4.3295
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2C
Co
6.00 · 66.7%
C
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1590
eV/atom
Formation energy
0.1590
eV/atom
Corrected total energy
-68.9836
eV
Raw total energy
-68.9836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.2954
Total magnetisation
0.0098
μB

Additional Information

Prototype ID

AB2_124_spg162

Decomposition

C Co

Computed at

2023-03-19 12:17:44.910423

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: agm005503071).

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 agm005503071
data_agm005503071
_cell_length_a     4.67748
_cell_length_b     4.67748
_cell_length_c     4.32949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       82.03356
_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 0.34182 0.34182 0.75383 1.00000
  Co2 Co 0.65818 0.00000 0.75383 1.00000
  Co3 Co 0.00000 0.65818 0.75383 1.00000
  Co4 Co 0.00000 0.34182 0.24617 1.00000
  Co5 Co 0.34182 0.00000 0.24617 1.00000
  Co6 Co 0.65818 0.65818 0.24617 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33333 0.66667 0.50000 1.00000
  C3 C 0.66667 0.33333 0.50000 1.00000
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