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Cd2CuC

Alexandria ALEX

Alex-ID: agm002806583 · Space group: I-42d (#122)

Basic Information

Formula
Cd2CuC
Alex-ID
agm002806583
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.29
ų
Cell a
5.2211
Å
Cell b
5.2211
Å
Cell c
7.2247
Å
α angle
68.82
°
β angle
68.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2CuC
C
2.00 · 25.0%
Cu
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
1.2744
eV/atom
Formation energy
1.2744
eV/atom
Corrected total energy
-20.2667
eV
Raw total energy
-20.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Cd Cu C

Computed at

2016-11-02 15:15:30

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: agm002806583).

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 agm002806583
data_agm002806583
_cell_length_a     5.22115
_cell_length_b     5.22115
_cell_length_c     7.22473
_cell_angle_alpha  68.81759
_cell_angle_beta   68.81759
_cell_angle_gamma  90.00000
_cell_volume       169.29225
_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 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.53515 0.12500 0.25000 1.00000
  Cd2 Cd 0.21485 0.62500 0.25000 1.00000
  Cd3 Cd 0.37500 0.46485 0.75000 1.00000
  Cd4 Cd 0.87500 0.78515 0.75000 1.00000
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