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KZnSb2

Alexandria ALEX

Alex-ID: agm002844288 · Space group: I-42d (#122)

Basic Information

Formula
KZnSb2
Alex-ID
agm002844288
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
288.38
ų
Cell a
5.6894
Å
Cell b
5.6894
Å
Cell c
9.7753
Å
α angle
73.08
°
β angle
73.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZnSb2
Sb
4.00 · 50.0%
Zn
2.00 · 25.0%
K
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1988
eV/atom
Formation energy
-0.1040
eV/atom
Corrected total energy
-22.0822
eV
Raw total energy
-22.0822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

KZnSb Sb

Computed at

2016-03-19 06:18:13

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: agm002844288).

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 agm002844288
data_agm002844288
_cell_length_a     5.68943
_cell_length_b     5.68943
_cell_length_c     9.77531
_cell_angle_alpha  73.08157
_cell_angle_beta   73.08157
_cell_angle_gamma  90.00000
_cell_volume       288.38350
_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
  Sb1 Sb 0.76325 0.12500 0.25000 1.00000
  Sb2 Sb 0.98675 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.23675 0.75000 1.00000
  Sb4 Sb 0.87500 0.01325 0.75000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
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