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HEAS Data Platform · Materials Science Database

Co4C5

Alexandria ALEX

Alex-ID: agm005525752 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Co4C5
Alex-ID
agm005525752
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
146.61
ų
Cell a
5.8166
Å
Cell b
5.8166
Å
Cell c
5.0039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4C5
C
10.00 · 55.6%
Co
8.00 · 44.4%

Energy & Stability

Energy above hull
1.3718
eV/atom
Formation energy
1.3718
eV/atom
Corrected total energy
-124.5366
eV
Raw total energy
-124.5366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.7514
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

A4B5_2_spg193

Decomposition

C Co

Computed at

2023-08-03 03:39:28

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: agm005525752).

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 agm005525752
data_agm005525752
_cell_length_a     5.81658
_cell_length_b     5.81658
_cell_length_c     5.00387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.61274
_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
  C1 C 0.00000 0.74441 0.25000 1.00000
  C2 C 0.25559 0.25559 0.25000 1.00000
  C3 C 0.74441 0.00000 0.25000 1.00000
  C4 C 0.00000 0.25559 0.75000 1.00000
  C5 C 0.74441 0.74441 0.75000 1.00000
  C6 C 0.25559 0.00000 0.75000 1.00000
  C7 C 0.66667 0.33333 0.00000 1.00000
  C8 C 0.33333 0.66667 0.50000 1.00000
  C9 C 0.33333 0.66667 0.00000 1.00000
  C10 C 0.66667 0.33333 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.43654 0.25000 1.00000
  Co4 Co 0.56346 0.56346 0.25000 1.00000
  Co5 Co 0.43654 0.00000 0.25000 1.00000
  Co6 Co 0.00000 0.56346 0.75000 1.00000
  Co7 Co 0.43654 0.43654 0.75000 1.00000
  Co8 Co 0.56346 0.00000 0.75000 1.00000
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