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KSb

Alexandria ALEX

Alex-ID: agm004465673 · Space group: P6_3/m (#176)

Basic Information

Formula
KSb
Alex-ID
agm004465673
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
660.76
ų
Cell a
13.3141
Å
Cell b
13.3141
Å
Cell c
4.3042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSb
K
6.00 · 50.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.2813
eV/atom
Corrected total energy
-34.7228
eV
Raw total energy
-34.7228
eV

Electronic Structure

Indirect band gap
0.2147
eV
Direct band gap
0.2147
eV
DOS at Fermi level
5.1749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2223_spg194

Decomposition

KSb

Computed at

2022-05-30 07:55:18.757665

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: agm004465673).

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 agm004465673
data_agm004465673
_cell_length_a     13.31410
_cell_length_b     13.31410
_cell_length_c     4.30416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       660.75836
_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 0.80960 0.23830 0.25000 1.00000
  K2 K 0.57130 0.80960 0.75000 1.00000
  K3 K 0.76170 0.57130 0.25000 1.00000
  K4 K 0.19040 0.76170 0.75000 1.00000
  K5 K 0.42870 0.19040 0.25000 1.00000
  K6 K 0.23830 0.42870 0.75000 1.00000
  Sb1 Sb 0.07787 0.51025 0.25000 1.00000
  Sb2 Sb 0.56762 0.07787 0.75000 1.00000
  Sb3 Sb 0.48975 0.56762 0.25000 1.00000
  Sb4 Sb 0.92213 0.48975 0.75000 1.00000
  Sb5 Sb 0.43238 0.92213 0.25000 1.00000
  Sb6 Sb 0.51025 0.43238 0.75000 1.00000
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