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Na2RuO4

Alexandria ALEX

Alex-ID: agm083522305 · Space group: Fddd (#70)

Basic Information

Formula
Na2RuO4
Alex-ID
agm083522305
Elements
3
Sites
14
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
217.67
ų
Cell a
8.3082
Å
Cell b
7.1915
Å
Cell c
6.1654
Å
α angle
76.50
°
β angle
57.32
°
γ angle
46.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2RuO4
Na
4.00 · 28.6%
Ru
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-1.6520
eV/atom
Corrected total energy
-86.6209
eV
Raw total energy
-81.0026
eV

Electronic Structure

Indirect band gap
0.1293
eV
Direct band gap
0.1812
eV
DOS at Fermi level
2.5494
Total magnetisation
4.0130
μB

Additional Information

Prototype ID

AB2C4_1790_spg15

Decomposition

Na2RuO4

Computed at

2025-03-02 07:41:55

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: agm083522305).

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 agm083522305
data_agm083522305
_cell_length_a     8.30817
_cell_length_b     7.19154
_cell_length_c     6.16542
_cell_angle_alpha  76.49769
_cell_angle_beta   57.31724
_cell_angle_gamma  46.18507
_cell_volume       217.66970
_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 0.56488 0.93512 0.56488 1.00000
  Na2 Na 0.93512 0.56488 0.93512 1.00000
  Na3 Na 0.68512 0.31488 0.68512 1.00000
  Na4 Na 0.31488 0.68512 0.31488 1.00000
  Ru1 Ru 0.25000 0.25000 0.25000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81130 0.34058 0.97761 1.00000
  O2 O 0.97761 0.87051 0.81130 1.00000
  O3 O 0.87051 0.97761 0.34058 1.00000
  O4 O 0.34058 0.81130 0.87051 1.00000
  O5 O 0.43870 0.90942 0.27239 1.00000
  O6 O 0.27239 0.37949 0.43870 1.00000
  O7 O 0.37949 0.27239 0.90942 1.00000
  O8 O 0.90942 0.43870 0.37949 1.00000
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