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K3SnO4

Alexandria ALEX

Alex-ID: agm003558985 · Space group: Imm2 (#44)

Basic Information

Formula
K3SnO4
Alex-ID
agm003558985
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
199.94
ų
Cell a
6.4767
Å
Cell b
6.4767
Å
Cell c
6.4767
Å
α angle
95.39
°
β angle
115.85
°
γ angle
118.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3SnO4
K
3.00 · 37.5%
Sn
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2298
eV/atom
Formation energy
-1.6069
eV/atom
Corrected total energy
-39.9970
eV
Raw total energy
-37.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
6.9316
Total magnetisation
1.0173
μB

Additional Information

Prototype ID

AB3C4_197_spg44

Decomposition

K2O3 K4SnO4 K2SnO3

Computed at

2022-03-22 21:29:38.888441

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: agm003558985).

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 agm003558985
data_agm003558985
_cell_length_a     6.47666
_cell_length_b     6.47666
_cell_length_c     6.47666
_cell_angle_alpha  95.38841
_cell_angle_beta   115.85359
_cell_angle_gamma  118.03561
_cell_volume       199.93842
_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 0.51508 0.22361 0.73869 1.00000
  K2 K 0.08019 0.00000 0.08019 1.00000
  K3 K 0.51508 0.77639 0.29146 1.00000
  Sn1 Sn 0.01088 0.50000 0.51088 1.00000
  O1 O 0.15745 0.69565 0.85310 1.00000
  O2 O 0.15745 0.30435 0.46180 1.00000
  O3 O 0.60670 0.24927 0.35743 1.00000
  O4 O 0.10816 0.75073 0.35743 1.00000
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