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KTc2Se3

Alexandria ALEX

Alex-ID: agm005594792 · Space group: C2/m (#12)

Basic Information

Formula
KTc2Se3
Alex-ID
agm005594792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.00
ų
Cell a
3.5853
Å
Cell b
6.8411
Å
Cell c
13.3404
Å
α angle
108.04
°
β angle
97.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTc2Se3
K
2.00 · 16.7%
Tc
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3741
eV/atom
Formation energy
-0.3126
eV/atom
Corrected total energy
-68.3630
eV
Raw total energy
-68.3630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
5.6125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2531_spg12

Decomposition

K2(TcSe2)3 Tc

Computed at

2023-08-19 02:38:30.950244

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: agm005594792).

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 agm005594792
data_agm005594792
_cell_length_a     3.58525
_cell_length_b     6.84115
_cell_length_c     13.34042
_cell_angle_alpha  108.03967
_cell_angle_beta   97.72254
_cell_angle_gamma  89.99997
_cell_volume       307.99639
_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 0.36555 0.19211 0.73109 1.00000
  K2 K 0.63445 0.80789 0.26891 1.00000
  Tc1 Tc 0.28720 0.57937 0.57440 1.00000
  Tc2 Tc 0.71280 0.42063 0.42560 1.00000
  Tc3 Tc 0.94623 0.86748 0.89246 1.00000
  Tc4 Tc 0.05377 0.13252 0.10754 1.00000
  Se1 Se 0.23451 0.21141 0.46901 1.00000
  Se2 Se 0.02475 0.76602 0.04949 1.00000
  Se3 Se 0.38495 0.72198 0.76990 1.00000
  Se4 Se 0.76549 0.78859 0.53099 1.00000
  Se5 Se 0.61505 0.27802 0.23010 1.00000
  Se6 Se 0.97525 0.23398 0.95051 1.00000
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