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K3(NiSn2)2

Alexandria ALEX

Alex-ID: agm012636151 · Space group: C2/m (#12)

Basic Information

Formula
K3(NiSn2)2
Alex-ID
agm012636151
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.02
ų
Cell a
7.0230
Å
Cell b
7.0230
Å
Cell c
9.5836
Å
α angle
73.23
°
β angle
73.23
°
γ angle
42.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(NiSn2)2
K
3.00 · 33.3%
Ni
2.00 · 22.2%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.3555
eV/atom
Formation energy
0.0808
eV/atom
Corrected total energy
-30.1585
eV
Raw total energy
-30.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_28_spg12

Decomposition

Ni3Sn2 Ni3Sn KSn

Computed at

2024-07-10 06:07:17.127194

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: agm012636151).

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 agm012636151
data_agm012636151
_cell_length_a     7.02299
_cell_length_b     7.02299
_cell_length_c     9.58364
_cell_angle_alpha  73.23232
_cell_angle_beta   73.23232
_cell_angle_gamma  42.38785
_cell_volume       303.02267
_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 0.33252 0.33252 0.61367 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  K3 K 0.66748 0.66748 0.38633 1.00000
  Ni1 Ni 0.39545 0.39545 0.92952 1.00000
  Ni2 Ni 0.60455 0.60455 0.07048 1.00000
  Sn1 Sn 0.40270 0.40270 0.21225 1.00000
  Sn2 Sn 0.59730 0.59730 0.78775 1.00000
  Sn3 Sn 0.20543 0.20543 0.11412 1.00000
  Sn4 Sn 0.79457 0.79457 0.88588 1.00000
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