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K(SrSn3)2

Alexandria ALEX

Alex-ID: agm005606944 · Space group: Immm (#71)

Basic Information

Formula
K(SrSn3)2
Alex-ID
agm005606944
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.99
ų
Cell a
4.5168
Å
Cell b
8.9395
Å
Cell c
8.9395
Å
α angle
76.21
°
β angle
75.37
°
γ angle
75.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(SrSn3)2
K
1.00 · 11.1%
Sr
2.00 · 22.2%
Sn
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.3037
eV/atom
Corrected total energy
-31.2316
eV
Raw total energy
-31.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7534
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_321_spg71

Decomposition

Sr3Sn5 K4Sn9 SrSn3

Computed at

2023-07-08 07:45:07.392761

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: agm005606944).

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 agm005606944
data_agm005606944
_cell_length_a     4.51679
_cell_length_b     8.93948
_cell_length_c     8.93948
_cell_angle_alpha  76.20843
_cell_angle_beta   75.36671
_cell_angle_gamma  75.36670
_cell_volume       331.99222
_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
  Sr1 Sr 0.85026 0.64974 0.64974 1.00000
  Sr2 Sr 0.14974 0.35026 0.35026 1.00000
  Sn1 Sn 0.68115 0.03026 0.60744 1.00000
  Sn2 Sn 0.31885 0.96974 0.39256 1.00000
  Sn3 Sn 0.31885 0.39256 0.96974 1.00000
  Sn4 Sn 0.50000 0.64684 0.35316 1.00000
  Sn5 Sn 0.50000 0.35316 0.64684 1.00000
  Sn6 Sn 0.68115 0.60744 0.03026 1.00000
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