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Co3C

Alexandria ALEX

Alex-ID: agm005290257 · Space group: Pnma (#62)

Basic Information

Formula
Co3C
Alex-ID
agm005290257
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
146.63
ų
Cell a
4.4315
Å
Cell b
4.9411
Å
Cell c
6.6964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3C
Co
12.00 · 75.0%
C
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
0.1437
eV/atom
Corrected total energy
-120.0814
eV
Raw total energy
-120.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
18.2599
Total magnetisation
12.2509
μB

Additional Information

Prototype ID

AB3_62_spg62

Decomposition

C Co

Computed at

2023-05-07 01:21:57.897334

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: agm005290257).

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 agm005290257
data_agm005290257
_cell_length_a     4.43150
_cell_length_b     4.94111
_cell_length_c     6.69645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.62897
_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 0.67073 0.81956 0.93016 1.00000
  Co2 Co 0.17073 0.68044 0.06984 1.00000
  Co3 Co 0.82927 0.31956 0.56984 1.00000
  Co4 Co 0.32927 0.18044 0.43016 1.00000
  Co5 Co 0.84260 0.03926 0.25000 1.00000
  Co6 Co 0.34260 0.46074 0.75000 1.00000
  Co7 Co 0.65740 0.53926 0.25000 1.00000
  Co8 Co 0.15740 0.96074 0.75000 1.00000
  Co9 Co 0.67073 0.81956 0.56984 1.00000
  Co10 Co 0.17073 0.68044 0.43016 1.00000
  Co11 Co 0.82927 0.31956 0.93016 1.00000
  Co12 Co 0.32927 0.18044 0.06984 1.00000
  C1 C 0.55425 0.11901 0.75000 1.00000
  C2 C 0.05425 0.38099 0.25000 1.00000
  C3 C 0.94575 0.61901 0.75000 1.00000
  C4 C 0.44575 0.88099 0.25000 1.00000
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