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K8Cd3

Alexandria ALEX

Alex-ID: agm007802815 · Space group: C2/m (#12)

Basic Information

Formula
K8Cd3
Alex-ID
agm007802815
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
571.76
ų
Cell a
8.0597
Å
Cell b
8.0597
Å
Cell c
17.0271
Å
α angle
73.90
°
β angle
73.90
°
γ angle
32.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Cd3
K
8.00 · 72.7%
Cd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0075
eV/atom
Corrected total energy
-11.5053
eV
Raw total energy
-11.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0476
eV
DOS at Fermi level
6.1379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_97_spg12

Decomposition

K2Cd3 K

Computed at

2024-06-24 11:48:07.255789

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: agm007802815).

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 agm007802815
data_agm007802815
_cell_length_a     8.05975
_cell_length_b     8.05975
_cell_length_c     17.02713
_cell_angle_alpha  73.89675
_cell_angle_beta   73.89675
_cell_angle_gamma  32.68201
_cell_volume       571.76057
_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 0.69333 0.69333 0.91958 1.00000
  K2 K 0.30667 0.30667 0.08042 1.00000
  K3 K 0.54050 0.54050 0.18082 1.00000
  K4 K 0.45950 0.45950 0.81918 1.00000
  K5 K 0.77961 0.77961 0.29663 1.00000
  K6 K 0.22039 0.22039 0.70337 1.00000
  K7 K 0.60837 0.60837 0.53437 1.00000
  K8 K 0.39163 0.39163 0.46563 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.91961 0.91961 0.65135 1.00000
  Cd3 Cd 0.08039 0.08039 0.34865 1.00000
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