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K3(ZnSb)2

Alexandria ALEX

Alex-ID: agm009574136 · Space group: C2/m (#12)

Basic Information

Formula
K3(ZnSb)2
Alex-ID
agm009574136
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.42
ų
Cell a
5.6923
Å
Cell b
7.4049
Å
Cell c
6.5307
Å
α angle
101.68
°
β angle
115.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(ZnSb)2
K
3.00 · 42.9%
Zn
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-0.3172
eV/atom
Corrected total energy
-16.3279
eV
Raw total energy
-16.3279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9936
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

K4ZnSb2 KZn13 KZnSb

Computed at

2024-03-17 06:14:18.886450

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: agm009574136).

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 agm009574136
data_agm009574136
_cell_length_a     5.69229
_cell_length_b     7.40488
_cell_length_c     6.53066
_cell_angle_alpha  101.68426
_cell_angle_beta   115.82715
_cell_angle_gamma  89.99840
_cell_volume       241.42375
_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 0.70631 0.27487 0.41285 1.00000
  K3 K 0.29369 0.72513 0.58715 1.00000
  Zn1 Zn 0.76782 0.49986 0.99983 1.00000
  Zn2 Zn 0.23218 0.50014 0.00017 1.00000
  Sb1 Sb 0.62595 0.76526 0.25163 1.00000
  Sb2 Sb 0.37405 0.23474 0.74837 1.00000
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