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K4ZnSb2

Alexandria ALEX

Alex-ID: agm002155488 · Space group: R-3m (#166)

Basic Information

Formula
K4ZnSb2
Alex-ID
agm002155488
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
306.19
ų
Cell a
6.0408
Å
Cell b
6.0405
Å
Cell c
10.2977
Å
α angle
72.95
°
β angle
72.94
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4ZnSb2
Sb
2.00 · 28.6%
Zn
1.00 · 14.3%
K
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4396
eV/atom
Corrected total energy
-17.0090
eV
Raw total energy
-17.0090
eV

Electronic Structure

Indirect band gap
0.9053
eV
Direct band gap
0.9380
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_152_spg166

Decomposition

K4ZnSb2

Computed at

2018-05-29 13:59:30

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: agm002155488).

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 agm002155488
data_agm002155488
_cell_length_a     6.04081
_cell_length_b     6.04052
_cell_length_c     10.29769
_cell_angle_alpha  72.95276
_cell_angle_beta   72.94384
_cell_angle_gamma  59.99844
_cell_volume       306.18998
_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 0.08631 0.08639 0.74099 1.00000
  Sb2 Sb 0.91369 0.91361 0.25901 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  K1 K 0.38246 0.38256 0.85253 1.00000
  K2 K 0.20902 0.20906 0.37289 1.00000
  K3 K 0.79098 0.79094 0.62711 1.00000
  K4 K 0.61754 0.61744 0.14747 1.00000
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