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KScTe2

Alexandria ALEX

Alex-ID: agm088042819 · Space group: P6_3/mmc (#194)

Basic Information

Formula
KScTe2
Alex-ID
agm088042819
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
265.42
ų
Cell a
4.2861
Å
Cell b
4.2861
Å
Cell c
16.6827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KScTe2
K
2.00 · 25.0%
Sc
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-1.2407
eV/atom
Corrected total energy
-37.3596
eV
Raw total energy
-37.3596
eV

Electronic Structure

Indirect band gap
0.8175
eV
Direct band gap
1.1606
eV
DOS at Fermi level
-0.0285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_64_spg194

Decomposition

KScTe2

Computed at

2025-03-16 05:21:25

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: agm088042819).

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 agm088042819
data_agm088042819
_cell_length_a     4.28615
_cell_length_b     4.28615
_cell_length_c     16.68275
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       265.41909
_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 0.00000 0.00000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.33333 0.66667 0.90172 1.00000
  Te2 Te 0.66667 0.33333 0.09828 1.00000
  Te3 Te 0.66667 0.33333 0.40172 1.00000
  Te4 Te 0.33333 0.66667 0.59828 1.00000
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