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K3(CdSn2)2

Alexandria ALEX

Alex-ID: agm003332467 · Space group: C2/m (#12)

Basic Information

Formula
K3(CdSn2)2
Alex-ID
agm003332467
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
322.03
ų
Cell a
4.8576
Å
Cell b
7.1192
Å
Cell c
11.0101
Å
α angle
64.52
°
β angle
77.43
°
γ angle
70.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(CdSn2)2
K
3.00 · 33.3%
Cd
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-22.3059
eV
Raw total energy
-22.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_370_spg12

Decomposition

K2CdSn3 KCd11 KSn

Computed at

2022-01-29 16:57:20.346106

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: agm003332467).

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 agm003332467
data_agm003332467
_cell_length_a     4.85757
_cell_length_b     7.11916
_cell_length_c     11.01010
_cell_angle_alpha  64.51906
_cell_angle_beta   77.43267
_cell_angle_gamma  70.08593
_cell_volume       322.02589
_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 0.63450 0.12113 0.61130 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.36550 0.87887 0.38870 1.00000
  Cd1 Cd 0.65374 0.47248 0.22113 1.00000
  Cd2 Cd 0.34626 0.52752 0.77887 1.00000
  Sn1 Sn 0.28625 0.34826 0.08188 1.00000
  Sn2 Sn 0.92063 0.51643 0.64026 1.00000
  Sn3 Sn 0.07937 0.48357 0.35974 1.00000
  Sn4 Sn 0.71375 0.65174 0.91812 1.00000
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