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KSn2Te3

Alexandria ALEX

Alex-ID: agm005689532 · Space group: Cmcm (#63)

Basic Information

Formula
KSn2Te3
Alex-ID
agm005689532
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
463.39
ų
Cell a
5.0915
Å
Cell b
7.9951
Å
Cell c
12.0086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSn2Te3
K
2.00 · 16.7%
Sn
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.4301
eV/atom
Corrected total energy
-42.2267
eV
Raw total energy
-42.2267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
1.5500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

K2SnTe3 SnTe

Computed at

2023-08-19 01:28:38.370024

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: agm005689532).

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 agm005689532
data_agm005689532
_cell_length_a     5.09146
_cell_length_b     7.99510
_cell_length_c     12.00857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.56688
_cell_volume       463.38705
_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 0.23883 0.47766 0.25000 1.00000
  K2 K 0.76117 0.52234 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.51709 0.03418 0.25000 1.00000
  Sn4 Sn 0.48291 0.96582 0.75000 1.00000
  Te1 Te 0.63179 0.26358 0.06260 1.00000
  Te2 Te 0.07758 0.15516 0.75000 1.00000
  Te3 Te 0.63179 0.26358 0.43740 1.00000
  Te4 Te 0.92242 0.84484 0.25000 1.00000
  Te5 Te 0.36821 0.73642 0.93740 1.00000
  Te6 Te 0.36821 0.73642 0.56260 1.00000
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