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Co5C

Alexandria ALEX

Alex-ID: agm005431371 · Space group: Cmmm (#65)

Basic Information

Formula
Co5C
Alex-ID
agm005431371
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
58.80
ų
Cell a
6.1877
Å
Cell b
6.1877
Å
Cell c
2.5120
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co5C
Co
5.00 · 83.3%
C
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2516
eV/atom
Formation energy
0.2516
eV/atom
Corrected total energy
-43.3334
eV
Raw total energy
-43.3334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
5.1356
Total magnetisation
6.0049
μB

Additional Information

Prototype ID

AB5_62_spg65

Decomposition

C Co

Computed at

2023-03-19 07:35:30.114001

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: agm005431371).

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 agm005431371
data_agm005431371
_cell_length_a     6.18768
_cell_length_b     6.18768
_cell_length_c     2.51196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.31470
_cell_volume       58.79501
_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 0.37728 0.62272 0.50000 1.00000
  Co2 Co 0.18876 0.81124 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.81124 0.18876 0.00000 1.00000
  Co5 Co 0.62272 0.37728 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
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