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KSb5

Alexandria ALEX

Alex-ID: agm005455160 · Space group: Cmmm (#65)

Basic Information

Formula
KSb5
Alex-ID
agm005455160
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.16
ų
Cell a
8.2699
Å
Cell b
8.2699
Å
Cell c
4.1727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.28
°

Composition

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

Energy & Stability

Energy above hull
0.1739
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-21.5690
eV
Raw total energy
-21.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
3.6971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_8_spg65

Decomposition

KSb2 Sb

Computed at

2023-03-21 08:32:27.590941

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: agm005455160).

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 agm005455160
data_agm005455160
_cell_length_a     8.26990
_cell_length_b     8.26990
_cell_length_c     4.17272
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.28231
_cell_volume       186.16094
_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 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.29164 0.70836 0.50000 1.00000
  Sb2 Sb 0.14591 0.85409 0.00000 1.00000
  Sb3 Sb 0.00000 0.00000 0.50000 1.00000
  Sb4 Sb 0.85409 0.14591 0.00000 1.00000
  Sb5 Sb 0.70836 0.29164 0.50000 1.00000
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