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K3Tb2SnSe6

Alexandria ALEX

Alex-ID: agm004635201 · Space group: C2/m (#12)

Basic Information

Formula
K3Tb2SnSe6
Alex-ID
agm004635201
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.28
ų
Cell a
7.3397
Å
Cell b
7.3397
Å
Cell c
8.0590
Å
α angle
98.73
°
β angle
98.73
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tb2SnSe6
K
3.00 · 25.0%
Tb
2.00 · 16.7%
Sn
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-1.4021
eV/atom
Corrected total energy
-54.3429
eV
Raw total energy
-54.3429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K2SnSe3 KTbSe2 SnSe

Computed at

2022-07-24 18:57:45.969780

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: agm004635201).

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 agm004635201
data_agm004635201
_cell_length_a     7.33970
_cell_length_b     7.33970
_cell_length_c     8.05895
_cell_angle_alpha  98.72519
_cell_angle_beta   98.72519
_cell_angle_gamma  119.99617
_cell_volume       358.27560
_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 0.16565 0.83435 0.50000 1.00000
  K2 K 0.83435 0.16565 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.33325 0.66675 0.00000 1.00000
  Tb2 Tb 0.66675 0.33325 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.93164 0.59798 0.79496 1.00000
  Se2 Se 0.73448 0.73448 0.20481 1.00000
  Se3 Se 0.06836 0.40202 0.20504 1.00000
  Se4 Se 0.59798 0.93164 0.79496 1.00000
  Se5 Se 0.26552 0.26552 0.79519 1.00000
  Se6 Se 0.40202 0.06836 0.20504 1.00000
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