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K2SnSe9

Alexandria ALEX

Alex-ID: agm102010728 · Space group: P1 (#1)

Basic Information

Formula
K2SnSe9
Alex-ID
agm102010728
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
388.86
ų
Cell a
5.5004
Å
Cell b
9.2437
Å
Cell c
9.2951
Å
α angle
124.33
°
β angle
85.64
°
γ angle
94.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2SnSe9
K
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.3694
eV/atom
Corrected total energy
-42.0550
eV
Raw total energy
-42.0550
eV

Electronic Structure

Indirect band gap
0.4177
eV
Direct band gap
0.4644
eV
DOS at Fermi level
-0.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_260_spg12

Decomposition

K2SnSe3 Se

Computed at

2025-05-19 20:27:53

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: agm102010728).

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 agm102010728
data_agm102010728
_cell_length_a     5.50043
_cell_length_b     9.24374
_cell_length_c     9.29505
_cell_angle_alpha  124.33078
_cell_angle_beta   85.63640
_cell_angle_gamma  94.25898
_cell_volume       388.85991
_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 0.36641 0.70552 0.35320 1.00000
  K2 K 0.63791 0.35004 0.70685 1.00000
  Sn1 Sn 0.00677 0.97498 0.97488 1.00000
  Se1 Se 0.78897 0.81688 0.15110 1.00000
  Se2 Se 0.98031 0.41420 0.02064 1.00000
  Se3 Se 0.00382 0.47101 0.47225 1.00000
  Se4 Se 0.74261 0.36281 0.22280 1.00000
  Se5 Se 0.19469 0.15445 0.81051 1.00000
  Se6 Se 0.25989 0.21842 0.36483 1.00000
  Se7 Se 0.33796 0.70159 0.80470 1.00000
  Se8 Se 0.00966 0.01629 0.41043 1.00000
  Se9 Se 0.67099 0.81382 0.70781 1.00000
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