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Co12Cu4C

Alexandria ALEX

Alex-ID: agm099650409 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Co12Cu4C
Alex-ID
agm099650409
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.73
ų
Cell a
7.0965
Å
Cell b
7.0965
Å
Cell c
3.6683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co12Cu4C
Co
12.00 · 70.6%
Cu
4.00 · 23.5%
C
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
0.1684
eV/atom
Corrected total energy
-108.4870
eV
Raw total energy
-108.4870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3738
Total magnetisation
17.4982
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

Co Cu C

Computed at

2025-04-21 19:36:49

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: agm099650409).

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 agm099650409
data_agm099650409
_cell_length_a     7.09646
_cell_length_b     7.09646
_cell_length_c     3.66830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.73447
_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 0.50000 0.23315 0.50000 1.00000
  Co2 Co 0.00000 0.24633 0.50000 1.00000
  Co3 Co 0.50000 0.76685 0.50000 1.00000
  Co4 Co 0.00000 0.75367 0.50000 1.00000
  Co5 Co 0.23315 0.50000 0.50000 1.00000
  Co6 Co 0.76685 0.50000 0.50000 1.00000
  Co7 Co 0.24633 0.00000 0.50000 1.00000
  Co8 Co 0.75367 0.00000 0.50000 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.00000 0.50000 0.00000 1.00000
  Co11 Co 0.50000 0.00000 0.00000 1.00000
  Co12 Co 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.24718 0.24718 0.00000 1.00000
  Cu2 Cu 0.75282 0.24718 0.00000 1.00000
  Cu3 Cu 0.24718 0.75282 0.00000 1.00000
  Cu4 Cu 0.75282 0.75282 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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