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Cd(C4N3)2

Alexandria ALEX

Alex-ID: agm005265654 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
Cd(C4N3)2
Alex-ID
agm005265654
Elements
3
Sites
30
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
481.48
ų
Cell a
5.5546
Å
Cell b
7.9053
Å
Cell c
10.9650
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(C4N3)2
Cd
2.00 · 6.7%
C
16.00 · 53.3%
N
12.00 · 40.0%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
0.2634
eV/atom
Corrected total energy
-236.9563
eV
Raw total energy
-236.9563
eV

Electronic Structure

Indirect band gap
3.3605
eV
Direct band gap
3.3647
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_36_spg53

Decomposition

CdCN2 N2 C

Computed at

2023-05-14 00:41:22.612845

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: agm005265654).

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 agm005265654
data_agm005265654
_cell_length_a     5.55460
_cell_length_b     7.90529
_cell_length_c     10.96502
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       481.48136
_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 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  C1 C 0.60173 0.00000 0.74553 1.00000
  C2 C 0.60173 0.50000 0.75447 1.00000
  C3 C 0.39827 0.00000 0.25447 1.00000
  C4 C 0.39827 0.50000 0.24553 1.00000
  C5 C 0.41360 0.00000 0.65989 1.00000
  C6 C 0.41360 0.50000 0.84011 1.00000
  C7 C 0.58640 0.00000 0.34011 1.00000
  C8 C 0.58640 0.50000 0.15989 1.00000
  C9 C 0.31283 0.15199 0.61826 1.00000
  C10 C 0.31283 0.34801 0.88174 1.00000
  C11 C 0.68717 0.15199 0.38174 1.00000
  C12 C 0.31283 0.65199 0.88174 1.00000
  C13 C 0.68717 0.84801 0.38174 1.00000
  C14 C 0.68717 0.65199 0.11826 1.00000
  C15 C 0.31283 0.84801 0.61826 1.00000
  C16 C 0.68717 0.34801 0.11826 1.00000
  N1 N 0.22719 0.27750 0.58193 1.00000
  N2 N 0.22719 0.22250 0.91807 1.00000
  N3 N 0.77281 0.27750 0.41807 1.00000
  N4 N 0.22719 0.77750 0.91807 1.00000
  N5 N 0.77281 0.72250 0.41807 1.00000
  N6 N 0.77281 0.77750 0.08193 1.00000
  N7 N 0.22719 0.72250 0.58193 1.00000
  N8 N 0.77281 0.22250 0.08193 1.00000
  N9 N 0.75810 0.00000 0.81724 1.00000
  N10 N 0.75810 0.50000 0.68276 1.00000
  N11 N 0.24190 0.00000 0.18276 1.00000
  N12 N 0.24190 0.50000 0.31724 1.00000
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