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Cu3C

Alexandria ALEX

Alex-ID: agm005493771 · Space group: Cmcm (#63)

Basic Information

Formula
Cu3C
Alex-ID
agm005493771
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
84.21
ų
Cell a
5.5323
Å
Cell b
5.5323
Å
Cell c
2.8510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3C
Cu
6.00 · 75.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7551
eV/atom
Formation energy
0.7551
eV/atom
Corrected total energy
-37.3669
eV
Raw total energy
-37.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_30_spg63

Decomposition

C Cu

Computed at

2023-03-18 16:23:48.961588

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: agm005493771).

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 agm005493771
data_agm005493771
_cell_length_a     5.53234
_cell_length_b     5.53234
_cell_length_c     2.85097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.19448
_cell_volume       84.20878
_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
  Cu1 Cu 0.11452 0.88548 0.75000 1.00000
  Cu2 Cu 0.88548 0.11452 0.25000 1.00000
  Cu3 Cu 0.18898 0.44078 0.75000 1.00000
  Cu4 Cu 0.81102 0.55922 0.25000 1.00000
  Cu5 Cu 0.55922 0.81102 0.75000 1.00000
  Cu6 Cu 0.44078 0.18898 0.25000 1.00000
  C1 C 0.28195 0.71805 0.25000 1.00000
  C2 C 0.71805 0.28195 0.75000 1.00000
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