Navigation

HEAS Data Platform · Materials Science Database

KNaSiTe3

Alexandria ALEX

Alex-ID: agm005029344 · Space group: C2/m (#12)

Basic Information

Formula
KNaSiTe3
Alex-ID
agm005029344
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.39
ų
Cell a
7.5431
Å
Cell b
7.5431
Å
Cell c
9.1903
Å
α angle
71.65
°
β angle
71.65
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaSiTe3
K
2.00 · 16.7%
Na
2.00 · 16.7%
Si
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.4888
eV/atom
Corrected total energy
-40.4041
eV
Raw total energy
-40.4041
eV

Electronic Structure

Indirect band gap
0.0238
eV
Direct band gap
0.0717
eV
DOS at Fermi level
6.2996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_401_spg12

Decomposition

K2Te5 K2Si2Te5 Na4Si2Te5 K3SiTe3

Computed at

2022-07-06 07:11:25.757241

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: agm005029344).

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 agm005029344
data_agm005029344
_cell_length_a     7.54309
_cell_length_b     7.54309
_cell_length_c     9.19033
_cell_angle_alpha  71.65265
_cell_angle_beta   71.65265
_cell_angle_gamma  65.22450
_cell_volume       440.38539
_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 0.66517 0.66517 0.78798 1.00000
  K2 K 0.33483 0.33483 0.21202 1.00000
  Na1 Na 0.21045 0.78955 0.50000 1.00000
  Na2 Na 0.78955 0.21045 0.50000 1.00000
  Si1 Si 0.98158 0.98158 0.88223 1.00000
  Si2 Si 0.01842 0.01842 0.11777 1.00000
  Te1 Te 0.15959 0.15959 0.63918 1.00000
  Te2 Te 0.15079 0.61836 0.86039 1.00000
  Te3 Te 0.61836 0.15079 0.86039 1.00000
  Te4 Te 0.38164 0.84921 0.13961 1.00000
  Te5 Te 0.84921 0.38164 0.13961 1.00000
  Te6 Te 0.84041 0.84041 0.36082 1.00000
Get direct link