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CdC2

Alexandria ALEX

Alex-ID: agm005445809 · Space group: Cmmm (#65)

Basic Information

Formula
CdC2
Alex-ID
agm005445809
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
87.98
ų
Cell a
6.9495
Å
Cell b
6.9495
Å
Cell c
4.6484
Å
α angle
89.68
°
β angle
89.68
°
γ angle
23.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdC2
Cd
2.00 · 33.3%
C
4.00 · 66.7%

Energy & Stability

Energy above hull
1.2432
eV/atom
Formation energy
1.2432
eV/atom
Corrected total energy
-31.2836
eV
Raw total energy
-31.2836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1179
eV
DOS at Fermi level
1.1290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2442_spg12

Decomposition

C Cd

Computed at

2023-03-19 07:14:45.801847

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: agm005445809).

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 agm005445809
data_agm005445809
_cell_length_a     6.94949
_cell_length_b     6.94949
_cell_length_c     4.64844
_cell_angle_alpha  89.68364
_cell_angle_beta   89.68364
_cell_angle_gamma  23.07250
_cell_volume       87.97836
_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
  Cd1 Cd 0.60311 0.60311 0.00250 1.00000
  Cd2 Cd 0.39689 0.39689 0.99750 1.00000
  C1 C 0.22250 0.22250 0.65960 1.00000
  C2 C 0.77764 0.77764 0.65916 1.00000
  C3 C 0.77750 0.77750 0.34040 1.00000
  C4 C 0.22236 0.22236 0.34084 1.00000
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