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K2CdN12

Alexandria ALEX

Alex-ID: agm005235265 · Space group: C2/m (#12)

Basic Information

Formula
K2CdN12
Alex-ID
agm005235265
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.57
ų
Cell a
7.4687
Å
Cell b
7.4687
Å
Cell c
9.4373
Å
α angle
94.33
°
β angle
94.33
°
γ angle
30.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CdN12
K
2.00 · 13.3%
Cd
1.00 · 6.7%
N
12.00 · 80.0%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.1351
eV/atom
Corrected total energy
-100.5843
eV
Raw total energy
-100.5843
eV

Electronic Structure

Indirect band gap
2.8430
eV
Direct band gap
2.8674
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_64_spg12

Decomposition

KN6 Cd

Computed at

2023-05-07 00:42:46.280236

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: agm005235265).

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 agm005235265
data_agm005235265
_cell_length_a     7.46874
_cell_length_b     7.46874
_cell_length_c     9.43729
_cell_angle_alpha  94.33318
_cell_angle_beta   94.33318
_cell_angle_gamma  30.14628
_cell_volume       263.56876
_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
  K1 K 0.17084 0.17084 0.81934 1.00000
  K2 K 0.82916 0.82916 0.18066 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  N1 N 0.60100 0.60100 0.55942 1.00000
  N2 N 0.39900 0.39900 0.44058 1.00000
  N3 N 0.65766 0.65766 0.47033 1.00000
  N4 N 0.34234 0.34234 0.52967 1.00000
  N5 N 0.71142 0.71142 0.38556 1.00000
  N6 N 0.28858 0.28858 0.61444 1.00000
  N7 N 0.96733 0.96733 0.74521 1.00000
  N8 N 0.03267 0.03267 0.25479 1.00000
  N9 N 0.90224 0.90224 0.81534 1.00000
  N10 N 0.09776 0.09776 0.18466 1.00000
  N11 N 0.83952 0.83952 0.88872 1.00000
  N12 N 0.16048 0.16048 0.11128 1.00000
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