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KNa4Sn

Alexandria ALEX

Alex-ID: agm005759527 · Space group: C2/m (#12)

Basic Information

Formula
KNa4Sn
Alex-ID
agm005759527
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.75
ų
Cell a
5.6563
Å
Cell b
7.0146
Å
Cell c
12.3185
Å
α angle
85.67
°
β angle
90.00
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa4Sn
K
2.00 · 16.7%
Na
8.00 · 66.7%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.0918
eV/atom
Corrected total energy
-21.8635
eV
Raw total energy
-21.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
5.8350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3221_spg12

Decomposition

Na15Sn4 KNa2 K

Computed at

2023-07-30 19:44:08.399508

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: agm005759527).

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 agm005759527
data_agm005759527
_cell_length_a     5.65633
_cell_length_b     7.01462
_cell_length_c     12.31847
_cell_angle_alpha  85.66570
_cell_angle_beta   90.00007
_cell_angle_gamma  113.77732
_cell_volume       445.74607
_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 0.06230 0.12461 0.15368 1.00000
  K2 K 0.93770 0.87539 0.84632 1.00000
  Na1 Na 0.88051 0.76103 0.42616 1.00000
  Na2 Na 0.33105 0.66210 0.04120 1.00000
  Na3 Na 0.59775 0.19549 0.37692 1.00000
  Na4 Na 0.69529 0.39058 0.69370 1.00000
  Na5 Na 0.30471 0.60942 0.30630 1.00000
  Na6 Na 0.40225 0.80451 0.62308 1.00000
  Na7 Na 0.66895 0.33790 0.95880 1.00000
  Na8 Na 0.11949 0.23897 0.57384 1.00000
  Sn1 Sn 0.22137 0.44274 0.81549 1.00000
  Sn2 Sn 0.77863 0.55726 0.18451 1.00000
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