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K3Cd8Sn3

Alexandria ALEX

Alex-ID: agm003375962 · Space group: Immm (#71)

Basic Information

Formula
K3Cd8Sn3
Alex-ID
agm003375962
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
406.16
ų
Cell a
5.0539
Å
Cell b
9.5243
Å
Cell c
9.5243
Å
α angle
69.39
°
β angle
74.61
°
γ angle
74.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd8Sn3
K
3.00 · 21.4%
Cd
8.00 · 57.1%
Sn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0460
eV/atom
Formation energy
-0.1013
eV/atom
Corrected total energy
-24.1213
eV
Raw total energy
-24.1213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

K2CdSn3 KCd11 KSn

Computed at

2022-02-09 00:03:51.937439

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: agm003375962).

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 agm003375962
data_agm003375962
_cell_length_a     5.05385
_cell_length_b     9.52431
_cell_length_c     9.52431
_cell_angle_alpha  69.39248
_cell_angle_beta   74.61443
_cell_angle_gamma  74.61443
_cell_volume       406.15708
_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 0.50000 0.50000 0.50000 1.00000
  K2 K 0.80567 0.19433 0.19433 1.00000
  K3 K 0.19433 0.80567 0.80567 1.00000
  Cd1 Cd 0.63707 0.08196 0.64389 1.00000
  Cd2 Cd 0.36293 0.91804 0.35611 1.00000
  Cd3 Cd 0.63707 0.64389 0.08196 1.00000
  Cd4 Cd 0.36293 0.35611 0.91804 1.00000
  Cd5 Cd 0.83171 0.80369 0.53290 1.00000
  Cd6 Cd 0.16829 0.19631 0.46710 1.00000
  Cd7 Cd 0.83171 0.53290 0.80369 1.00000
  Cd8 Cd 0.16829 0.46710 0.19631 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.79336 0.20664 1.00000
  Sn3 Sn 0.00000 0.20664 0.79336 1.00000
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