Navigation

HEAS Data Platform · Materials Science Database

K3Zn2Sb7

Alexandria ALEX

Alex-ID: agm101650906 · Space group: R-3m (#166)

Basic Information

Formula
K3Zn2Sb7
Alex-ID
agm101650906
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
368.30
ų
Cell a
6.8307
Å
Cell b
6.8307
Å
Cell c
9.9675
Å
α angle
69.65
°
β angle
110.35
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Zn2Sb7
K
3.00 · 25.0%
Zn
2.00 · 16.7%
Sb
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-36.6068
eV
Raw total energy
-36.6068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.7673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

KSb2 KZnSb Sb

Computed at

2025-05-16 18:07:51

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: agm101650906).

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 agm101650906
data_agm101650906
_cell_length_a     6.83072
_cell_length_b     6.83072
_cell_length_c     9.96746
_cell_angle_alpha  69.65488
_cell_angle_beta   110.34512
_cell_angle_gamma  120.17310
_cell_volume       368.29685
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.86000 0.14000 0.58069 1.00000
  K3 K 0.14000 0.86000 0.41931 1.00000
  Zn1 Zn 0.65804 0.34196 0.97716 1.00000
  Zn2 Zn 0.34196 0.65804 0.02284 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.41463 0.05669 0.77211 1.00000
  Sb3 Sb 0.94331 0.58537 0.77211 1.00000
  Sb4 Sb 0.41483 0.58517 0.76984 1.00000
  Sb5 Sb 0.58537 0.94331 0.22789 1.00000
  Sb6 Sb 0.58517 0.41483 0.23016 1.00000
  Sb7 Sb 0.05669 0.41463 0.22789 1.00000
Get direct link