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K3(SnTe2)4

Alexandria ALEX

Alex-ID: agm003384201 · Space group: C2/m (#12)

Basic Information

Formula
K3(SnTe2)4
Alex-ID
agm003384201
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
561.75
ų
Cell a
8.3117
Å
Cell b
9.3084
Å
Cell c
9.3084
Å
α angle
90.42
°
β angle
116.16
°
γ angle
116.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(SnTe2)4
K
3.00 · 20.0%
Sn
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.3465
eV/atom
Corrected total energy
-49.6490
eV
Raw total energy
-49.6490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1261
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A3B4C8_68_spg12

Decomposition

K2SnTe3 K2Te5 SnTe

Computed at

2022-02-23 07:33:23.305140

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: agm003384201).

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 agm003384201
data_agm003384201
_cell_length_a     8.31172
_cell_length_b     9.30845
_cell_length_c     9.30845
_cell_angle_alpha  90.42064
_cell_angle_beta   116.15725
_cell_angle_gamma  116.15725
_cell_volume       561.75489
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.00000 0.00000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.44735 0.20122 0.20122 1.00000
  Te2 Te 0.00000 0.77093 0.22907 1.00000
  Te3 Te 0.96567 0.21824 0.21824 1.00000
  Te4 Te 0.50000 0.76843 0.23157 1.00000
  Te5 Te 0.50000 0.23157 0.76843 1.00000
  Te6 Te 0.03433 0.78176 0.78176 1.00000
  Te7 Te 0.00000 0.22907 0.77093 1.00000
  Te8 Te 0.55265 0.79878 0.79878 1.00000
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