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K2Cd12Sn7

Alexandria ALEX

Alex-ID: agm005672256 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
K2Cd12Sn7
Alex-ID
agm005672256
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
586.37
ų
Cell a
4.8427
Å
Cell b
11.8243
Å
Cell c
11.8244
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd12Sn7
K
2.00 · 9.5%
Cd
12.00 · 57.1%
Sn
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0492
eV/atom
Formation energy
-0.0349
eV/atom
Corrected total energy
-42.0390
eV
Raw total energy
-42.0390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_5_spg147

Decomposition

KCd11 K4Cd3Sn20 Cd

Computed at

2023-06-21 08:30:49.097378

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: agm005672256).

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 agm005672256
data_agm005672256
_cell_length_a     4.84267
_cell_length_b     11.82435
_cell_length_c     11.82437
_cell_angle_alpha  120.00006
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00001
_cell_volume       586.36839
_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 0.25013 0.33333 0.66667 1.00000
  K2 K 0.74987 0.66667 0.33333 1.00000
  Cd1 Cd 0.25834 0.65713 0.07839 1.00000
  Cd2 Cd 0.25834 0.42126 0.34287 1.00000
  Cd3 Cd 0.25834 0.92161 0.57874 1.00000
  Cd4 Cd 0.74166 0.34287 0.92161 1.00000
  Cd5 Cd 0.74166 0.57874 0.65713 1.00000
  Cd6 Cd 0.74166 0.07839 0.42126 1.00000
  Cd7 Cd 0.23798 0.12722 0.26416 1.00000
  Cd8 Cd 0.23798 0.13694 0.87278 1.00000
  Cd9 Cd 0.23798 0.73584 0.86306 1.00000
  Cd10 Cd 0.76202 0.87278 0.73584 1.00000
  Cd11 Cd 0.76202 0.86306 0.12722 1.00000
  Cd12 Cd 0.76202 0.26416 0.13694 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.24566 0.90576 0.32374 1.00000
  Sn3 Sn 0.24566 0.41797 0.09424 1.00000
  Sn4 Sn 0.24566 0.67626 0.58203 1.00000
  Sn5 Sn 0.75434 0.09424 0.67626 1.00000
  Sn6 Sn 0.75434 0.58203 0.90576 1.00000
  Sn7 Sn 0.75434 0.32374 0.41797 1.00000
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