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K3Ta(SnTe3)2

Alexandria ALEX

Alex-ID: agm044656138 · Space group: C2/m (#12)

Basic Information

Formula
K3Ta(SnTe3)2
Alex-ID
agm044656138
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.97
ų
Cell a
7.7884
Å
Cell b
7.7884
Å
Cell c
8.4297
Å
α angle
81.05
°
β angle
98.95
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ta(SnTe3)2
K
3.00 · 25.0%
Ta
1.00 · 8.3%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.6065
eV/atom
Corrected total energy
-49.2931
eV
Raw total energy
-49.2931
eV

Electronic Structure

Indirect band gap
0.3400
eV
Direct band gap
0.3971
eV
DOS at Fermi level
0.8022
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

K3TaTe4 SnTe

Computed at

2025-02-24 16:27:03

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: agm044656138).

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 agm044656138
data_agm044656138
_cell_length_a     7.78843
_cell_length_b     7.78843
_cell_length_c     8.42966
_cell_angle_alpha  81.05349
_cell_angle_beta   98.94651
_cell_angle_gamma  60.02066
_cell_volume       420.97173
_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 0.17536 0.17536 0.50000 1.00000
  K2 K 0.82464 0.82464 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.33469 0.33469 0.00000 1.00000
  Sn2 Sn 0.66531 0.66531 0.00000 1.00000
  Te1 Te 0.36880 0.93432 0.19731 1.00000
  Te2 Te 0.23425 0.76575 0.80045 1.00000
  Te3 Te 0.63120 0.06568 0.80269 1.00000
  Te4 Te 0.06568 0.63120 0.19731 1.00000
  Te5 Te 0.76575 0.23425 0.19955 1.00000
  Te6 Te 0.93432 0.36880 0.80269 1.00000
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