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K8Sb4Te

Alexandria ALEX

Alex-ID: agm097370528 · Space group: Pm (#6)

Basic Information

Formula
K8Sb4Te
Alex-ID
agm097370528
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
564.71
ų
Cell a
5.3151
Å
Cell b
9.7221
Å
Cell c
11.9557
Å
α angle
113.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8Sb4Te
K
8.00 · 61.5%
Sb
4.00 · 30.8%
Te
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1335
eV/atom
Formation energy
-0.4364
eV/atom
Corrected total energy
-34.1217
eV
Raw total energy
-34.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.2083
Total magnetisation
1.2809
μB

Additional Information

Prototype ID

AB4C8_1301_spg6

Decomposition

K3Sb K5Sb4 K2Te

Computed at

2025-06-16 06:27:01

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: agm097370528).

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 agm097370528
data_agm097370528
_cell_length_a     5.31515
_cell_length_b     9.72207
_cell_length_c     11.95574
_cell_angle_alpha  113.92806
_cell_angle_beta   90.00248
_cell_angle_gamma  89.99888
_cell_volume       564.70681
_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 0.80769 0.30467 0.38321 1.00000
  K2 K 0.30769 0.14743 0.82013 1.00000
  K3 K 0.80772 0.54837 0.16915 1.00000
  K4 K 0.30777 0.72400 0.95908 1.00000
  K5 K 0.30769 0.16403 0.14448 1.00000
  K6 K 0.30762 0.41263 0.62385 1.00000
  K7 K 0.30764 0.91792 0.37806 1.00000
  K8 K 0.80765 0.76065 0.59625 1.00000
  Sb1 Sb 0.80773 0.92226 0.16253 1.00000
  Sb2 Sb 0.80766 0.14796 0.61338 1.00000
  Sb3 Sb 0.80764 0.41761 0.82187 1.00000
  Sb4 Sb 0.30771 0.54882 0.38418 1.00000
  Te1 Te 0.80780 0.98366 0.94383 1.00000
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