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Zn2CdN2

Alexandria ALEX

Alex-ID: agm005506684 · Space group: P-43m (#215)

Basic Information

Formula
Zn2CdN2
Alex-ID
agm005506684
Elements
3
Sites
10
Space group
P-43m (#215)
Crystal system
cubic
Volume
453.90
ų
Cell a
7.6852
Å
Cell b
7.6852
Å
Cell c
7.6852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CdN2
Zn
4.00 · 40.0%
Cd
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
1.5931
eV/atom
Formation energy
1.5581
eV/atom
Corrected total energy
-23.1885
eV
Raw total energy
-23.1885
eV

Electronic Structure

Indirect band gap
0.0676
eV
Direct band gap
0.0738
eV
DOS at Fermi level
4.4699
Total magnetisation
8.1241
μB

Additional Information

Prototype ID

AB2C2_989_spg215

Decomposition

CdN Zn Zn3N2

Computed at

2023-03-20 11:32:59.428946

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: agm005506684).

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 agm005506684
data_agm005506684
_cell_length_a     7.68518
_cell_length_b     7.68518
_cell_length_c     7.68518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.90146
_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
  Zn1 Zn 0.30739 0.30739 0.69261 1.00000
  Zn2 Zn 0.30739 0.69261 0.30739 1.00000
  Zn3 Zn 0.69261 0.30739 0.30739 1.00000
  Zn4 Zn 0.69261 0.69261 0.69261 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  N1 N 0.16308 0.16308 0.83692 1.00000
  N2 N 0.16308 0.83692 0.16308 1.00000
  N3 N 0.83692 0.16308 0.16308 1.00000
  N4 N 0.83692 0.83692 0.83692 1.00000
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