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K3(SbTe2)2

Alexandria ALEX

Alex-ID: agm005649848 · Space group: C2/c (#15)

Basic Information

Formula
K3(SbTe2)2
Alex-ID
agm005649848
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
813.33
ų
Cell a
10.1658
Å
Cell b
9.5711
Å
Cell c
9.6602
Å
α angle
119.70
°
β angle
94.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(SbTe2)2
K
6.00 · 33.3%
Sb
4.00 · 22.2%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.5735
eV/atom
Corrected total energy
-58.5597
eV
Raw total energy
-58.5597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0868
eV
DOS at Fermi level
6.0411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_350_spg15

Decomposition

KSbTe2 Sb16Te3 K3SbTe3

Computed at

2023-06-27 06:29:56.089126

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: agm005649848).

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 agm005649848
data_agm005649848
_cell_length_a     10.16577
_cell_length_b     9.57108
_cell_length_c     9.66015
_cell_angle_alpha  119.69546
_cell_angle_beta   94.36697
_cell_angle_gamma  90.00003
_cell_volume       813.32724
_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 0.15096 0.77206 0.73828 1.00000
  K2 K 0.34904 0.03378 0.26172 1.00000
  K3 K 0.84904 0.22794 0.26172 1.00000
  K4 K 0.65096 0.96622 0.73828 1.00000
  K5 K 0.75000 0.52431 1.00000 1.00000
  K6 K 0.25000 0.47569 0.00000 1.00000
  Sb1 Sb 0.54653 0.54856 0.38754 1.00000
  Sb2 Sb 0.95347 0.16103 0.61247 1.00000
  Sb3 Sb 0.45347 0.45144 0.61246 1.00000
  Sb4 Sb 0.04653 0.83897 0.38753 1.00000
  Te1 Te 0.49378 0.73696 0.89890 1.00000
  Te2 Te 0.00622 0.83807 0.10110 1.00000
  Te3 Te 0.50622 0.26304 0.10110 1.00000
  Te4 Te 0.99378 0.16193 0.89890 1.00000
  Te5 Te 0.84061 0.65854 0.41882 1.00000
  Te6 Te 0.65939 0.23973 0.58118 1.00000
  Te7 Te 0.15939 0.34146 0.58118 1.00000
  Te8 Te 0.34061 0.76027 0.41882 1.00000
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