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Cu3C

Alexandria ALEX

Alex-ID: agm005493762 · Space group: I4/mmm (#139)

Basic Information

Formula
Cu3C
Alex-ID
agm005493762
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
87.15
ų
Cell a
7.7271
Å
Cell b
7.7271
Å
Cell c
7.7271
Å
α angle
154.22
°
β angle
154.22
°
γ angle
36.78
°

Composition

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

Energy & Stability

Energy above hull
1.0739
eV/atom
Formation energy
1.0739
eV/atom
Corrected total energy
-34.8165
eV
Raw total energy
-34.8164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
4.1260
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

C Cu

Computed at

2023-03-18 16:28:38.855194

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: agm005493762).

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 agm005493762
data_agm005493762
_cell_length_a     7.72706
_cell_length_b     7.72706
_cell_length_c     7.72706
_cell_angle_alpha  154.22045
_cell_angle_beta   154.22045
_cell_angle_gamma  36.77926
_cell_volume       87.14545
_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 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Cu3 Cu 0.75000 0.25000 0.50000 1.00000
  Cu4 Cu 0.25000 0.75000 0.50000 1.00000
  Cu5 Cu 0.87737 0.87737 0.00000 1.00000
  Cu6 Cu 0.12263 0.12263 0.00000 1.00000
  C1 C 0.66244 0.66244 0.00000 1.00000
  C2 C 0.33756 0.33756 0.00000 1.00000
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