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HEAS Data Platform · Materials Science Database

Co3C5

Alexandria ALEX

Alex-ID: agm005518985 · Space group: Fmm2 (#42)

Basic Information

Formula
Co3C5
Alex-ID
agm005518985
Elements
2
Sites
16
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
142.40
ų
Cell a
5.3345
Å
Cell b
5.3345
Å
Cell c
6.1284
Å
α angle
72.72
°
β angle
72.72
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3C5
C
10.00 · 62.5%
Co
6.00 · 37.5%

Energy & Stability

Energy above hull
0.9198
eV/atom
Formation energy
0.9198
eV/atom
Corrected total energy
-120.2648
eV
Raw total energy
-120.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
5.1759
Total magnetisation
1.4923
μB

Additional Information

Prototype ID

A3B5_279_spg42

Decomposition

C Co

Computed at

2023-07-15 06:32:06

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: agm005518985).

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 agm005518985
data_agm005518985
_cell_length_a     5.33454
_cell_length_b     5.33454
_cell_length_c     6.12836
_cell_angle_alpha  72.71640
_cell_angle_beta   72.71640
_cell_angle_gamma  108.50133
_cell_volume       142.40264
_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 0.30980 0.80980 0.46474 1.00000
  C2 C 0.72588 0.22588 0.46468 1.00000
  C3 C 0.01153 0.84141 0.14759 1.00000
  C4 C 0.07041 0.23852 0.69135 1.00000
  C5 C 0.37639 0.71076 0.91305 1.00000
  C6 C 0.48826 0.33985 0.17246 1.00000
  C7 C 0.73852 0.57041 0.69135 1.00000
  C8 C 0.34141 0.51153 0.14759 1.00000
  C9 C 0.83985 0.98826 0.17246 1.00000
  C10 C 0.21076 0.87639 0.91305 1.00000
  Co1 Co 0.30507 0.30509 0.89028 1.00000
  Co2 Co 0.80509 0.80507 0.89028 1.00000
  Co3 Co 0.79340 0.29340 0.91382 1.00000
  Co4 Co 0.02986 0.52986 0.44068 1.00000
  Co5 Co 0.33933 0.11445 0.54663 1.00000
  Co6 Co 0.61445 0.83933 0.54663 1.00000
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