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Cd2C3

Alexandria ALEX

Alex-ID: agm005508262 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd2C3
Alex-ID
agm005508262
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
212.38
ų
Cell a
8.4197
Å
Cell b
7.4819
Å
Cell c
5.8864
Å
α angle
77.05
°
β angle
60.00
°
γ angle
42.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2C3
Cd
4.00 · 40.0%
C
6.00 · 60.0%

Energy & Stability

Energy above hull
0.8789
eV/atom
Formation energy
0.8789
eV/atom
Corrected total energy
-50.2488
eV
Raw total energy
-50.2488
eV

Electronic Structure

Indirect band gap
1.6937
eV
Direct band gap
1.8104
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_504_spg43

Decomposition

C Cd

Computed at

2023-03-19 17:35:32.094226

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: agm005508262).

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 agm005508262
data_agm005508262
_cell_length_a     8.41973
_cell_length_b     7.48188
_cell_length_c     5.88642
_cell_angle_alpha  77.05189
_cell_angle_beta   59.99919
_cell_angle_gamma  42.94892
_cell_volume       212.38043
_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 0.95754 0.13253 0.48334 1.00000
  Cd2 Cd 0.42659 0.48334 0.13253 1.00000
  Cd3 Cd 0.76666 0.82341 0.29246 1.00000
  Cd4 Cd 0.11747 0.29246 0.82341 1.00000
  C1 C 0.03895 0.37612 0.22177 1.00000
  C2 C 0.36316 0.22177 0.37612 1.00000
  C3 C 0.02823 0.88684 0.21105 1.00000
  C4 C 0.87388 0.21105 0.88684 1.00000
  C5 C 0.21376 0.28624 0.28624 1.00000
  C6 C 0.96376 0.03624 0.03624 1.00000
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