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KSc5Te8

Alexandria ALEX

Alex-ID: agm006116080 · Space group: C2/m (#12)

Basic Information

Formula
KSc5Te8
Alex-ID
agm006116080
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
445.82
ų
Cell a
4.1693
Å
Cell b
10.2787
Å
Cell c
10.9521
Å
α angle
104.36
°
β angle
100.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSc5Te8
K
1.00 · 7.1%
Sc
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2428
eV/atom
Corrected total energy
-75.2927
eV
Raw total energy
-75.2927
eV

Electronic Structure

Indirect band gap
0.3264
eV
Direct band gap
0.5033
eV
DOS at Fermi level
-0.0560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

KSc5Te8

Computed at

2023-08-11 03:54:23.523718

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: agm006116080).

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 agm006116080
data_agm006116080
_cell_length_a     4.16926
_cell_length_b     10.27868
_cell_length_c     10.95213
_cell_angle_alpha  104.36052
_cell_angle_beta   100.97262
_cell_angle_gamma  90.00001
_cell_volume       445.81981
_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 0.49991 0.49908 0.99981 1.00000
  Sc1 Sc 0.29427 0.65551 0.58854 1.00000
  Sc2 Sc 0.70581 0.34473 0.41162 1.00000
  Sc3 Sc 0.34498 0.02401 0.68996 1.00000
  Sc4 Sc 0.65496 0.97605 0.30991 1.00000
  Sc5 Sc 0.00002 0.00004 0.00004 1.00000
  Te1 Te 0.23783 0.15752 0.47565 1.00000
  Te2 Te 0.76215 0.84261 0.52430 1.00000
  Te3 Te 0.16388 0.49714 0.32777 1.00000
  Te4 Te 0.83619 0.50310 0.67238 1.00000
  Te5 Te 0.08310 0.81136 0.16621 1.00000
  Te6 Te 0.91687 0.18865 0.83375 1.00000
  Te7 Te 0.42487 0.83415 0.84974 1.00000
  Te8 Te 0.57516 0.16604 0.15032 1.00000
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