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K3Zn2O4

Alexandria ALEX

Alex-ID: agm005641857 · Space group: C2/c (#15)

Basic Information

Formula
K3Zn2O4
Alex-ID
agm005641857
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
307.09
ų
Cell a
5.7523
Å
Cell b
7.4363
Å
Cell c
7.4363
Å
α angle
75.08
°
β angle
88.07
°
γ angle
88.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Zn2O4
K
6.00 · 33.3%
Zn
4.00 · 22.2%
O
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.5664
eV/atom
Corrected total energy
-79.5872
eV
Raw total energy
-73.9689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
15.2353
Total magnetisation
1.9923
μB

Additional Information

Prototype ID

A2B3C4_14_spg15

Decomposition

K2Zn3O4 K2ZnO2 K5O6

Computed at

2023-06-27 20:04:09.601530

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: agm005641857).

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 agm005641857
data_agm005641857
_cell_length_a     5.75230
_cell_length_b     7.43629
_cell_length_c     7.43629
_cell_angle_alpha  75.08153
_cell_angle_beta   88.06533
_cell_angle_gamma  88.06533
_cell_volume       307.09267
_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 0.95815 0.97326 0.26026 1.00000
  K2 K 0.54185 0.73974 0.02674 1.00000
  K3 K 0.04185 0.02674 0.73974 1.00000
  K4 K 0.45815 0.26026 0.97326 1.00000
  K5 K 0.25000 0.59867 0.40133 1.00000
  K6 K 0.75000 0.40133 0.59867 1.00000
  Zn1 Zn 0.42584 0.17500 0.40569 1.00000
  Zn2 Zn 0.07416 0.59431 0.82500 1.00000
  Zn3 Zn 0.57416 0.82500 0.59431 1.00000
  Zn4 Zn 0.92584 0.40569 0.17500 1.00000
  O1 O 0.47976 0.93826 0.32735 1.00000
  O2 O 0.02024 0.67265 0.06174 1.00000
  O3 O 0.52024 0.06174 0.67265 1.00000
  O4 O 0.97976 0.32735 0.93826 1.00000
  O5 O 0.09810 0.26339 0.39181 1.00000
  O6 O 0.40190 0.60819 0.73661 1.00000
  O7 O 0.90190 0.73661 0.60819 1.00000
  O8 O 0.59810 0.39181 0.26339 1.00000
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