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HEAS Data Platform · Materials Science Database

K3Ni2Sn7

Alexandria ALEX

Alex-ID: agm024625331 · Space group: R-3m (#166)

Basic Information

Formula
K3Ni2Sn7
Alex-ID
agm024625331
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
328.76
ų
Cell a
9.7052
Å
Cell b
9.7052
Å
Cell c
9.7052
Å
α angle
39.22
°
β angle
39.22
°
γ angle
39.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ni2Sn7
K
3.00 · 25.0%
Ni
2.00 · 16.7%
Sn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0725
eV/atom
Formation energy
-0.1815
eV/atom
Corrected total energy
-45.0717
eV
Raw total energy
-45.0717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

K4Sn9 Ni6Sn5 KSn

Computed at

2025-05-16 16:01:20

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: agm024625331).

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 agm024625331
data_agm024625331
_cell_length_a     9.70524
_cell_length_b     9.70524
_cell_length_c     9.70524
_cell_angle_alpha  39.21606
_cell_angle_beta   39.21606
_cell_angle_gamma  39.21606
_cell_volume       328.76146
_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 0.00000 1.00000
  K2 K 0.14332 0.14332 0.14332 1.00000
  K3 K 0.85668 0.85668 0.85668 1.00000
  Ni1 Ni 0.33703 0.33703 0.33703 1.00000
  Ni2 Ni 0.66297 0.66297 0.66297 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Sn2 Sn 0.06184 0.57199 0.57199 1.00000
  Sn3 Sn 0.57199 0.57199 0.06184 1.00000
  Sn4 Sn 0.57199 0.06184 0.57199 1.00000
  Sn5 Sn 0.93816 0.42801 0.42801 1.00000
  Sn6 Sn 0.42801 0.93816 0.42801 1.00000
  Sn7 Sn 0.42801 0.42801 0.93816 1.00000
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