Navigation

HEAS Data Platform · Materials Science Database

K2Cd3Si

Alexandria ALEX

Alex-ID: agm017770099 · Space group: Cm (#8)

Basic Information

Formula
K2Cd3Si
Alex-ID
agm017770099
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
183.89
ų
Cell a
6.7252
Å
Cell b
6.7252
Å
Cell c
8.4910
Å
α angle
49.47
°
β angle
130.53
°
γ angle
138.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd3Si
K
2.00 · 33.3%
Cd
3.00 · 50.0%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.0128
eV/atom
Corrected total energy
-10.4751
eV
Raw total energy
-10.4751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4474
eV
DOS at Fermi level
1.8565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1923_spg8

Decomposition

KCd2 K3Cd16 KSi

Computed at

2025-04-14 08:11:30

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: agm017770099).

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 agm017770099
data_agm017770099
_cell_length_a     6.72521
_cell_length_b     6.72521
_cell_length_c     8.49103
_cell_angle_alpha  49.47306
_cell_angle_beta   130.52694
_cell_angle_gamma  138.20606
_cell_volume       183.88707
_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 0.42983 0.57017 0.70545 1.00000
  K2 K 0.57543 0.42457 0.30340 1.00000
  Cd1 Cd 0.12240 0.87760 0.67136 1.00000
  Cd2 Cd 0.21795 0.78205 0.12233 1.00000
  Cd3 Cd 0.80864 0.19136 0.91816 1.00000
  Si1 Si 0.84122 0.15878 0.27930 1.00000
Get direct link