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KSb5

Alexandria ALEX

Alex-ID: agm005455158 · Space group: F-43m (#216)

Basic Information

Formula
KSb5
Alex-ID
agm005455158
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
182.40
ų
Cell a
6.3658
Å
Cell b
6.3658
Å
Cell c
6.3658
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb5
K
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-21.1398
eV
Raw total energy
-21.1398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

KSb2 Sb

Computed at

2023-03-21 08:31:35.396401

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: agm005455158).

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 agm005455158
data_agm005455158
_cell_length_a     6.36576
_cell_length_b     6.36576
_cell_length_c     6.36576
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       182.40465
_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 0.00000 1.00000
  Sb1 Sb 0.25000 0.25000 0.25000 1.00000
  Sb2 Sb 0.62324 0.62324 0.62324 1.00000
  Sb3 Sb 0.62324 0.62324 0.13029 1.00000
  Sb4 Sb 0.13029 0.62324 0.62324 1.00000
  Sb5 Sb 0.62324 0.13029 0.62324 1.00000
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