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KZn3Sb2

Alexandria ALEX

Alex-ID: agm005808633 · Space group: C2/m (#12)

Basic Information

Formula
KZn3Sb2
Alex-ID
agm005808633
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.81
ų
Cell a
4.2548
Å
Cell b
8.9603
Å
Cell c
9.7724
Å
α angle
115.71
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn3Sb2
K
2.00 · 16.7%
Zn
6.00 · 50.0%
Sb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-28.3217
eV
Raw total energy
-28.3217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0360
eV
DOS at Fermi level
4.6866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2165_spg12

Decomposition

ZnSb KZnSb Zn

Computed at

2023-08-19 02:17:09.889194

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: agm005808633).

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 agm005808633
data_agm005808633
_cell_length_a     4.25482
_cell_length_b     8.96031
_cell_length_c     9.77242
_cell_angle_alpha  115.71433
_cell_angle_beta   89.99997
_cell_angle_gamma  103.73468
_cell_volume       323.80825
_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 0.87217 0.74435 0.94405 1.00000
  K2 K 0.12783 0.25565 0.05595 1.00000
  Zn1 Zn 0.28575 0.57150 0.59723 1.00000
  Zn2 Zn 0.87504 0.75009 0.56508 1.00000
  Zn3 Zn 0.58740 0.17479 0.60587 1.00000
  Zn4 Zn 0.41260 0.82521 0.39413 1.00000
  Zn5 Zn 0.12496 0.24991 0.43492 1.00000
  Zn6 Zn 0.71425 0.42850 0.40277 1.00000
  Sb1 Sb 0.46657 0.93314 0.72424 1.00000
  Sb2 Sb 0.53343 0.06686 0.27576 1.00000
  Sb3 Sb 0.81377 0.62754 0.24724 1.00000
  Sb4 Sb 0.18623 0.37246 0.75276 1.00000
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