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K3Cd6Sn5

Alexandria ALEX

Alex-ID: agm005704401 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
K3Cd6Sn5
Alex-ID
agm005704401
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
811.25
ų
Cell a
5.0554
Å
Cell b
10.9058
Å
Cell c
14.7143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd6Sn5
K
6.00 · 21.4%
Cd
12.00 · 42.9%
Sn
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.1242
eV/atom
Corrected total energy
-61.2021
eV
Raw total energy
-61.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

K2CdSn3 KCd11 K(CdSn)2

Computed at

2023-06-30 11:40:36.100120

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: agm005704401).

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 agm005704401
data_agm005704401
_cell_length_a     5.05541
_cell_length_b     10.90584
_cell_length_c     14.71434
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       811.25288
_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 0.00000 0.24581 0.69857 1.00000
  K2 K 0.50000 0.75419 0.19857 1.00000
  K3 K 0.50000 0.75419 0.80143 1.00000
  K4 K 0.00000 0.25147 0.00000 1.00000
  K5 K 0.50000 0.74853 0.50000 1.00000
  K6 K 0.00000 0.24581 0.30143 1.00000
  Cd1 Cd 0.00000 0.98045 0.84587 1.00000
  Cd2 Cd 0.50000 0.01955 0.65413 1.00000
  Cd3 Cd 0.50000 0.39099 0.83542 1.00000
  Cd4 Cd 0.50000 0.55947 0.00000 1.00000
  Cd5 Cd 0.00000 0.44053 0.50000 1.00000
  Cd6 Cd 0.00000 0.60901 0.66458 1.00000
  Cd7 Cd 0.00000 0.60901 0.33542 1.00000
  Cd8 Cd 0.50000 0.94604 0.00000 1.00000
  Cd9 Cd 0.00000 0.98045 0.15413 1.00000
  Cd10 Cd 0.50000 0.39099 0.16458 1.00000
  Cd11 Cd 0.00000 0.05396 0.50000 1.00000
  Cd12 Cd 0.50000 0.01955 0.34587 1.00000
  Sn1 Sn 0.00000 0.53894 0.86481 1.00000
  Sn2 Sn 0.00000 0.87760 0.65592 1.00000
  Sn3 Sn 0.00000 0.76412 0.00000 1.00000
  Sn4 Sn 0.50000 0.46106 0.63519 1.00000
  Sn5 Sn 0.50000 0.23588 0.50000 1.00000
  Sn6 Sn 0.00000 0.53894 0.13519 1.00000
  Sn7 Sn 0.50000 0.46106 0.36481 1.00000
  Sn8 Sn 0.00000 0.87760 0.34408 1.00000
  Sn9 Sn 0.50000 0.12240 0.84408 1.00000
  Sn10 Sn 0.50000 0.12240 0.15592 1.00000
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