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K2Ba2Sn15

Alexandria ALEX

Alex-ID: agm003301558 · Space group: R-3m (#166)

Basic Information

Formula
K2Ba2Sn15
Alex-ID
agm003301558
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
595.68
ų
Cell a
8.5104
Å
Cell b
8.5104
Å
Cell c
8.5104
Å
α angle
80.98
°
β angle
80.98
°
γ angle
80.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba2Sn15
K
2.00 · 10.5%
Ba
2.00 · 10.5%
Sn
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
-0.1663
eV/atom
Corrected total energy
-69.2514
eV
Raw total energy
-69.2514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

K4Sn23 K4Sn9 BaSn2

Computed at

2022-01-18 00:20:51.846999

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: agm003301558).

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 agm003301558
data_agm003301558
_cell_length_a     8.51038
_cell_length_b     8.51038
_cell_length_c     8.51038
_cell_angle_alpha  80.97983
_cell_angle_beta   80.97983
_cell_angle_gamma  80.97983
_cell_volume       595.67893
_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 0.09759 0.09759 0.09759 1.00000
  K2 K 0.90241 0.90241 0.90241 1.00000
  Ba1 Ba 0.35277 0.35277 0.35277 1.00000
  Ba2 Ba 0.64723 0.64723 0.64723 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.70081 0.29919 1.00000
  Sn5 Sn 0.70081 0.29919 0.00000 1.00000
  Sn6 Sn 0.29919 0.00000 0.70081 1.00000
  Sn7 Sn 0.29919 0.70081 0.00000 1.00000
  Sn8 Sn 0.70081 0.00000 0.29919 1.00000
  Sn9 Sn 0.00000 0.29919 0.70081 1.00000
  Sn10 Sn 0.14637 0.63914 0.63914 1.00000
  Sn11 Sn 0.63914 0.63914 0.14637 1.00000
  Sn12 Sn 0.63914 0.14637 0.63914 1.00000
  Sn13 Sn 0.85363 0.36086 0.36086 1.00000
  Sn14 Sn 0.36086 0.36086 0.85363 1.00000
  Sn15 Sn 0.36086 0.85363 0.36086 1.00000
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