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Cu3C2

Alexandria ALEX

Alex-ID: agm005505312 · Space group: Fdd2 (#43)

Basic Information

Formula
Cu3C2
Alex-ID
agm005505312
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
104.17
ų
Cell a
7.6413
Å
Cell b
5.9253
Å
Cell c
5.4500
Å
α angle
84.29
°
β angle
50.50
°
γ angle
45.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3C2
Cu
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.1626
eV/atom
Formation energy
1.1626
eV/atom
Corrected total energy
-50.2293
eV
Raw total energy
-50.2293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
4.2875
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_99_spg43

Decomposition

C Cu

Computed at

2023-03-19 17:07:03.627391

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: agm005505312).

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 agm005505312
data_agm005505312
_cell_length_a     7.64133
_cell_length_b     5.92526
_cell_length_c     5.44997
_cell_angle_alpha  84.29423
_cell_angle_beta   50.49612
_cell_angle_gamma  45.20965
_cell_volume       104.17305
_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 0.74409 0.59176 0.20760 1.00000
  Cu2 Cu 0.45655 0.20760 0.59176 1.00000
  Cu3 Cu 0.65824 0.50591 0.79345 1.00000
  Cu4 Cu 0.04240 0.79345 0.50591 1.00000
  Cu5 Cu 0.14625 0.85375 0.85375 1.00000
  Cu6 Cu 0.39625 0.10375 0.10375 1.00000
  C1 C 0.24002 0.93554 0.41135 1.00000
  C2 C 0.41309 0.41135 0.93554 1.00000
  C3 C 0.31446 0.00998 0.83691 1.00000
  C4 C 0.83865 0.83691 0.00998 1.00000
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