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K2Ta2NbSe6

Alexandria ALEX

Alex-ID: agm004584758 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Ta2NbSe6
Alex-ID
agm004584758
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.15
ų
Cell a
6.3486
Å
Cell b
6.3486
Å
Cell c
8.4076
Å
α angle
95.72
°
β angle
95.72
°
γ angle
121.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ta2NbSe6
K
2.00 · 18.2%
Ta
2.00 · 18.2%
Nb
1.00 · 9.1%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.9133
eV/atom
Corrected total energy
-66.9693
eV
Raw total energy
-66.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1728
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ta2Se3 K(TaSe2)2 K3TaSe4 K(Nb3Se4)3

Computed at

2022-06-23 22:32:47.128885

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: agm004584758).

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 agm004584758
data_agm004584758
_cell_length_a     6.34855
_cell_length_b     6.34855
_cell_length_c     8.40756
_cell_angle_alpha  95.71915
_cell_angle_beta   95.71915
_cell_angle_gamma  121.40660
_cell_volume       283.15266
_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 0.82580 0.17420 0.00000 1.00000
  K2 K 0.17420 0.82580 0.00000 1.00000
  Ta1 Ta 0.36835 0.63165 0.50000 1.00000
  Ta2 Ta 0.63165 0.36835 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.73407 0.73407 0.71888 1.00000
  Se2 Se 0.04476 0.39239 0.68279 1.00000
  Se3 Se 0.26593 0.26593 0.28112 1.00000
  Se4 Se 0.39239 0.04476 0.68279 1.00000
  Se5 Se 0.95524 0.60761 0.31721 1.00000
  Se6 Se 0.60761 0.95524 0.31721 1.00000
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