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KCuSn3

Alexandria ALEX

Alex-ID: agm005807162 · Space group: I4mm (#107)

Basic Information

Formula
KCuSn3
Alex-ID
agm005807162
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
136.23
ų
Cell a
4.8518
Å
Cell b
4.8516
Å
Cell c
6.7374
Å
α angle
68.78
°
β angle
68.79
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCuSn3
K
1.00 · 20.0%
Cu
1.00 · 20.0%
Sn
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.1317
eV/atom
Corrected total energy
-17.9290
eV
Raw total energy
-17.9290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
1.1783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

K4Sn23 K4Sn9 Cu

Computed at

2023-07-04 09:07:59.202023

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: agm005807162).

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 agm005807162
data_agm005807162
_cell_length_a     4.85178
_cell_length_b     4.85165
_cell_length_c     6.73738
_cell_angle_alpha  68.78402
_cell_angle_beta   68.78753
_cell_angle_gamma  90.05383
_cell_volume       136.22988
_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 0.39642 0.20012 0.91235 1.00000
  Cu1 Cu 0.03202 0.83523 0.64187 1.00000
  Sn1 Sn 0.63922 0.94138 0.42841 1.00000
  Sn2 Sn 0.13784 0.44255 0.42839 1.00000
  Sn3 Sn 0.80227 0.60589 0.10012 1.00000
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