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Cd3C2

Alexandria ALEX

Alex-ID: agm005508172 · Space group: I-42d (#122)

Basic Information

Formula
Cd3C2
Alex-ID
agm005508172
Elements
2
Sites
10
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
168.95
ų
Cell a
6.4836
Å
Cell b
6.0973
Å
Cell c
6.0965
Å
α angle
64.24
°
β angle
57.89
°
γ angle
57.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3C2
Cd
6.00 · 60.0%
C
4.00 · 40.0%

Energy & Stability

Energy above hull
1.4374
eV/atom
Formation energy
1.4374
eV/atom
Corrected total energy
-28.0626
eV
Raw total energy
-28.0626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1401
eV
DOS at Fermi level
5.1789
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B3_729_spg43

Decomposition

C Cd

Computed at

2023-03-20 21:42:40.647992

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: agm005508172).

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 agm005508172
data_agm005508172
_cell_length_a     6.48361
_cell_length_b     6.09733
_cell_length_c     6.09648
_cell_angle_alpha  64.24259
_cell_angle_beta   57.88500
_cell_angle_gamma  57.87241
_cell_volume       168.95423
_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 0.44272 0.22535 0.72467 1.00000
  Cd2 Cd 0.60725 0.72467 0.22535 1.00000
  Cd3 Cd 0.02465 0.80728 0.64275 1.00000
  Cd4 Cd 0.52533 0.64275 0.80728 1.00000
  Cd5 Cd 0.90004 0.09996 0.09996 1.00000
  Cd6 Cd 0.15004 0.34996 0.34996 1.00000
  C1 C 0.24300 0.72502 0.22500 1.00000
  C2 C 0.80699 0.22500 0.72502 1.00000
  C3 C 0.52498 0.00700 0.44301 1.00000
  C4 C 0.02500 0.44301 0.00700 1.00000
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