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KZn(RuO4)2

Alexandria ALEX

Alex-ID: agm004873733 · Space group: C2/m (#12)

Basic Information

Formula
KZn(RuO4)2
Alex-ID
agm004873733
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.98
ų
Cell a
5.2967
Å
Cell b
5.2967
Å
Cell c
7.9653
Å
α angle
85.99
°
β angle
85.99
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn(RuO4)2
K
1.00 · 8.3%
Zn
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-1.4519
eV/atom
Corrected total energy
-78.0208
eV
Raw total energy
-72.4025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
7.8320
Total magnetisation
3.0172
μB

Additional Information

Prototype ID

ABC2D8_420_spg12

Decomposition

K(RuO4)3 ZnRu3O8 KRuO4 ZnO

Computed at

2023-01-03 19:53:28.715040

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: agm004873733).

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 agm004873733
data_agm004873733
_cell_length_a     5.29672
_cell_length_b     5.29672
_cell_length_c     7.96534
_cell_angle_alpha  85.98753
_cell_angle_beta   85.98753
_cell_angle_gamma  66.99990
_cell_volume       204.97891
_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 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.62338 0.62338 0.21125 1.00000
  Ru2 Ru 0.37662 0.37662 0.78875 1.00000
  O1 O 0.74058 0.23366 0.80846 1.00000
  O2 O 0.76632 0.76632 0.04096 1.00000
  O3 O 0.69477 0.69477 0.40979 1.00000
  O4 O 0.30523 0.30523 0.59021 1.00000
  O5 O 0.23368 0.23368 0.95904 1.00000
  O6 O 0.23366 0.74058 0.80846 1.00000
  O7 O 0.76634 0.25942 0.19154 1.00000
  O8 O 0.25942 0.76634 0.19154 1.00000
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