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Na2Y2RuO6

Alexandria ALEX

Alex-ID: agm004580697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Y2RuO6
Alex-ID
agm004580697
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
162.10
ų
Cell a
5.7386
Å
Cell b
5.7386
Å
Cell c
5.8797
Å
α angle
97.46
°
β angle
97.46
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Y2RuO6
Na
2.00 · 18.2%
Y
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1193
eV/atom
Formation energy
-2.5906
eV/atom
Corrected total energy
-83.0861
eV
Raw total energy
-78.8723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
6.2997
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2RuO3 Y2O3

Computed at

2022-06-24 17:48:06.302492

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: agm004580697).

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 agm004580697
data_agm004580697
_cell_length_a     5.73857
_cell_length_b     5.73857
_cell_length_c     5.87965
_cell_angle_alpha  97.45593
_cell_angle_beta   97.45593
_cell_angle_gamma  119.91226
_cell_volume       162.09635
_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
  Na1 Na 0.85450 0.14550 0.00000 1.00000
  Na2 Na 0.14550 0.85450 0.00000 1.00000
  Y1 Y 0.33712 0.66288 0.50000 1.00000
  Y2 Y 0.66288 0.33712 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75190 0.75190 0.70181 1.00000
  O2 O 0.04284 0.35475 0.69244 1.00000
  O3 O 0.24810 0.24810 0.29819 1.00000
  O4 O 0.35475 0.04284 0.69244 1.00000
  O5 O 0.95716 0.64525 0.30756 1.00000
  O6 O 0.64525 0.95716 0.30756 1.00000
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