Navigation

HEAS Data Platform · Materials Science Database

K5ZnO3

Alexandria ALEX

Alex-ID: agm005962955 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
K5ZnO3
Alex-ID
agm005962955
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
453.46
ų
Cell a
3.7836
Å
Cell b
6.4275
Å
Cell c
18.9121
Å
α angle
99.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5ZnO3
K
10.00 · 55.6%
Zn
2.00 · 11.1%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-1.1981
eV/atom
Corrected total energy
-64.8933
eV
Raw total energy
-60.6796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
2.3013
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_434_spg10

Decomposition

K4ZnO3 K

Computed at

2023-08-01 04:31:17.633588

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: agm005962955).

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 agm005962955
data_agm005962955
_cell_length_a     3.78356
_cell_length_b     6.42750
_cell_length_c     18.91211
_cell_angle_alpha  99.61305
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       453.46145
_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 0.50000 0.87547 0.73114 1.00000
  K2 K 0.50000 0.83595 0.06771 1.00000
  K3 K 0.50000 0.71849 0.38236 1.00000
  K4 K 0.00000 0.66317 0.89457 1.00000
  K5 K 0.00000 0.74021 0.55857 1.00000
  K6 K 0.00000 0.25979 0.44143 1.00000
  K7 K 0.00000 0.33683 0.10543 1.00000
  K8 K 0.50000 0.16405 0.93229 1.00000
  K9 K 0.50000 0.28151 0.61764 1.00000
  K10 K 0.50000 0.12453 0.26886 1.00000
  Zn1 Zn 0.00000 0.69206 0.23984 1.00000
  Zn2 Zn 0.00000 0.30794 0.76016 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.00000 0.08162 0.67855 1.00000
  O3 O 0.00000 0.91838 0.32145 1.00000
  O4 O 0.50000 0.41593 0.79733 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
  O6 O 0.50000 0.58407 0.20267 1.00000
Get direct link