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K2(ScTe2)3

Alexandria ALEX

Alex-ID: agm005603955 · Space group: C2/m (#12)

Basic Information

Formula
K2(ScTe2)3
Alex-ID
agm005603955
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.96
ų
Cell a
7.1544
Å
Cell b
7.1543
Å
Cell c
8.9418
Å
α angle
82.32
°
β angle
74.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2(ScTe2)3
K
2.00 · 18.2%
Sc
3.00 · 27.3%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.1793
eV/atom
Corrected total energy
-53.0212
eV
Raw total energy
-53.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

KScTe2 K3Sc11Te18 Te

Computed at

2023-06-12 12:16:37.639806

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: agm005603955).

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 agm005603955
data_agm005603955
_cell_length_a     7.15443
_cell_length_b     7.15434
_cell_length_c     8.94181
_cell_angle_alpha  82.32344
_cell_angle_beta   74.50477
_cell_angle_gamma  59.99957
_cell_volume       381.96155
_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 0.16648 0.66703 0.50000 1.00000
  K2 K 0.83352 0.33297 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.33210 0.33580 0.00000 1.00000
  Sc3 Sc 0.66790 0.66420 1.00000 1.00000
  Te1 Te 0.39991 0.66982 0.80060 1.00000
  Te2 Te 0.72984 0.00000 0.80160 1.00000
  Te3 Te 0.06973 0.33018 0.80060 1.00000
  Te4 Te 0.27016 1.00000 0.19840 1.00000
  Te5 Te 0.60009 0.33018 0.19940 1.00000
  Te6 Te 0.93027 0.66982 0.19940 1.00000
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