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K3Dy3RuO8

Alexandria ALEX

Alex-ID: agm004682136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K3Dy3RuO8
Alex-ID
agm004682136
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.53
ų
Cell a
6.7615
Å
Cell b
6.7621
Å
Cell c
7.3920
Å
α angle
117.23
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Dy3RuO8
K
3.00 · 20.0%
Dy
3.00 · 20.0%
Ru
1.00 · 6.7%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-2.7565
eV/atom
Corrected total energy
-107.4067
eV
Raw total energy
-101.7883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
6.4376
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

KDyO2 K2RuO4 Dy2O3 Ru

Computed at

2022-07-03 01:28:24.708752

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: agm004682136).

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 agm004682136
data_agm004682136
_cell_length_a     6.76149
_cell_length_b     6.76215
_cell_length_c     7.39198
_cell_angle_alpha  117.22565
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99676
_cell_volume       248.53338
_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 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27214 0.54427 0.31641 1.00000
  O2 O 0.72786 0.45573 0.68359 1.00000
  O3 O 0.78875 0.57750 0.32618 1.00000
  O4 O 0.21125 0.42250 0.67382 1.00000
  O5 O 0.78889 0.03735 0.32629 1.00000
  O6 O 0.21111 0.96265 0.67371 1.00000
  O7 O 0.24846 0.03735 0.32629 1.00000
  O8 O 0.75154 0.96265 0.67371 1.00000
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