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KSn

Alexandria ALEX

Alex-ID: agm004465713 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
KSn
Alex-ID
agm004465713
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
1,217.85
ų
Cell a
6.5555
Å
Cell b
17.5434
Å
Cell c
10.5895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn
K
16.00 · 50.0%
Sn
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1636
eV/atom
Formation energy
-0.1357
eV/atom
Corrected total energy
-86.0241
eV
Raw total energy
-86.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0957
eV
DOS at Fermi level
12.5562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

KSn

Computed at

2022-05-30 08:16:38.701868

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: agm004465713).

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 agm004465713
data_agm004465713
_cell_length_a     6.55552
_cell_length_b     17.54336
_cell_length_c     10.58949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1217.85400
_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 0.00000 0.66442 1.00000
  K2 K 0.00000 0.00000 0.33558 1.00000
  K3 K 0.25000 0.75000 0.58558 1.00000
  K4 K 0.25000 0.75000 0.91442 1.00000
  K5 K 0.00000 0.50000 0.16442 1.00000
  K6 K 0.00000 0.50000 0.83558 1.00000
  K7 K 0.25000 0.25000 0.08558 1.00000
  K8 K 0.25000 0.25000 0.41442 1.00000
  K9 K 0.50000 0.00000 0.16442 1.00000
  K10 K 0.50000 0.00000 0.83558 1.00000
  K11 K 0.75000 0.75000 0.08558 1.00000
  K12 K 0.75000 0.75000 0.41442 1.00000
  K13 K 0.50000 0.50000 0.66442 1.00000
  K14 K 0.50000 0.50000 0.33558 1.00000
  K15 K 0.75000 0.25000 0.58558 1.00000
  K16 K 0.75000 0.25000 0.91442 1.00000
  Sn1 Sn 0.00000 0.08020 0.00000 1.00000
  Sn2 Sn 0.00000 0.91980 0.00000 1.00000
  Sn3 Sn 0.25000 0.66980 0.25000 1.00000
  Sn4 Sn 0.25000 0.83020 0.25000 1.00000
  Sn5 Sn 0.00000 0.58020 0.50000 1.00000
  Sn6 Sn 0.00000 0.41980 0.50000 1.00000
  Sn7 Sn 0.25000 0.16980 0.75000 1.00000
  Sn8 Sn 0.25000 0.33020 0.75000 1.00000
  Sn9 Sn 0.50000 0.08020 0.50000 1.00000
  Sn10 Sn 0.50000 0.91980 0.50000 1.00000
  Sn11 Sn 0.75000 0.66980 0.75000 1.00000
  Sn12 Sn 0.75000 0.83020 0.75000 1.00000
  Sn13 Sn 0.50000 0.58020 0.00000 1.00000
  Sn14 Sn 0.50000 0.41980 0.00000 1.00000
  Sn15 Sn 0.75000 0.16980 0.25000 1.00000
  Sn16 Sn 0.75000 0.33020 0.25000 1.00000
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