Navigation

HEAS Data Platform · Materials Science Database

K(SnSe3)4

Alexandria ALEX

Alex-ID: agm099577620 · Space group: P1 (#1)

Basic Information

Formula
K(SnSe3)4
Alex-ID
agm099577620
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
551.33
ų
Cell a
6.6778
Å
Cell b
8.2811
Å
Cell c
10.1543
Å
α angle
89.48
°
β angle
79.62
°
γ angle
86.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(SnSe3)4
K
1.00 · 5.9%
Sn
4.00 · 23.5%
Se
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-0.2163
eV/atom
Corrected total energy
-62.6773
eV
Raw total energy
-62.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5402
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C12_559_spg1

Decomposition

K2Sn2Se5 SnSe2 Se

Computed at

2025-04-22 05:56:53

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: agm099577620).

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 agm099577620
data_agm099577620
_cell_length_a     6.67780
_cell_length_b     8.28105
_cell_length_c     10.15430
_cell_angle_alpha  89.48365
_cell_angle_beta   79.62002
_cell_angle_gamma  86.54017
_cell_volume       551.32751
_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 0.38617 0.27219 0.29304 1.00000
  Sn1 Sn 0.87231 0.96698 0.88101 1.00000
  Sn2 Sn 0.97024 0.46918 0.94732 1.00000
  Sn3 Sn 0.00964 0.93485 0.44998 1.00000
  Sn4 Sn 0.81849 0.54929 0.55745 1.00000
  Se1 Se 0.59929 0.34315 0.96449 1.00000
  Se2 Se 0.53036 0.77415 0.97292 1.00000
  Se3 Se 0.39931 0.29487 0.63956 1.00000
  Se4 Se 0.58404 0.85031 0.52626 1.00000
  Se5 Se 0.45340 0.84307 0.31934 1.00000
  Se6 Se 0.79347 0.53030 0.23687 1.00000
  Se7 Se 0.49350 0.98227 0.81487 1.00000
  Se8 Se 0.46506 0.50665 0.80059 1.00000
  Se9 Se 0.93200 0.26034 0.16969 1.00000
  Se10 Se 0.10487 0.65185 0.29972 1.00000
  Se11 Se 0.04134 0.26491 0.70123 1.00000
  Se12 Se 0.04652 0.75562 0.67566 1.00000
Get direct link