Navigation

HEAS Data Platform · Materials Science Database

CdC2

Alexandria ALEX

Alex-ID: agm005453063 · Space group: Imma (#74)

Basic Information

Formula
CdC2
Alex-ID
agm005453063
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
111.42
ų
Cell a
7.4576
Å
Cell b
7.4576
Å
Cell c
6.5045
Å
α angle
64.12
°
β angle
64.12
°
γ angle
20.10
°

Composition

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

Energy & Stability

Energy above hull
0.8004
eV/atom
Formation energy
0.8004
eV/atom
Corrected total energy
-33.9404
eV
Raw total energy
-33.9404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0720
eV
DOS at Fermi level
1.6489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3153_spg74

Decomposition

C Cd

Computed at

2023-03-19 08:13:03.206532

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: agm005453063).

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 agm005453063
data_agm005453063
_cell_length_a     7.45758
_cell_length_b     7.45758
_cell_length_c     6.50453
_cell_angle_alpha  64.12027
_cell_angle_beta   64.12027
_cell_angle_gamma  20.09687
_cell_volume       111.42132
_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 0.75006 0.75006 0.25834 1.00000
  Cd2 Cd 0.24994 0.24994 0.74166 1.00000
  C1 C 0.99378 0.99378 0.75652 1.00000
  C2 C 0.49378 0.49378 0.75599 1.00000
  C3 C 0.50622 0.50622 0.24401 1.00000
  C4 C 0.00622 0.00622 0.24348 1.00000
Get direct link