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K3Tb2SnTe6

Alexandria ALEX

Alex-ID: agm004635453 · Space group: C2/m (#12)

Basic Information

Formula
K3Tb2SnTe6
Alex-ID
agm004635453
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
438.11
ų
Cell a
7.8351
Å
Cell b
7.8351
Å
Cell c
8.6447
Å
α angle
98.68
°
β angle
98.68
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb2SnTe6
K
3.00 · 25.0%
Tb
2.00 · 16.7%
Sn
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-1.1023
eV/atom
Corrected total energy
-48.6514
eV
Raw total energy
-48.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2SnTe3 KTbTe2 SnTe

Computed at

2022-06-27 14:12:11.201090

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: agm004635453).

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 agm004635453
data_agm004635453
_cell_length_a     7.83506
_cell_length_b     7.83506
_cell_length_c     8.64468
_cell_angle_alpha  98.68300
_cell_angle_beta   98.68300
_cell_angle_gamma  120.00440
_cell_volume       438.11153
_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 0.16621 0.83379 0.50000 1.00000
  K2 K 0.83379 0.16621 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33329 0.66671 0.00000 1.00000
  Tb2 Tb 0.66671 0.33329 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.93104 0.59801 0.79311 1.00000
  Te2 Te 0.73580 0.73580 0.20679 1.00000
  Te3 Te 0.06896 0.40199 0.20689 1.00000
  Te4 Te 0.59801 0.93104 0.79311 1.00000
  Te5 Te 0.26420 0.26420 0.79321 1.00000
  Te6 Te 0.40199 0.06896 0.20689 1.00000
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