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Na2Co(RuO3)2

Alexandria ALEX

Alex-ID: agm004580765 · Space group: C2/m (#12)

Basic Information

Formula
Na2Co(RuO3)2
Alex-ID
agm004580765
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.37
ų
Cell a
5.0338
Å
Cell b
5.0338
Å
Cell c
5.6955
Å
α angle
98.30
°
β angle
98.30
°
γ angle
114.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Co(RuO3)2
Na
2.00 · 18.2%
Co
1.00 · 9.1%
Ru
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.5276
eV/atom
Corrected total energy
-74.8668
eV
Raw total energy
-68.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.9323
Total magnetisation
1.0463
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2RuO3 CoO RuO2

Computed at

2022-06-24 16:31:39.634783

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: agm004580765).

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 agm004580765
data_agm004580765
_cell_length_a     5.03385
_cell_length_b     5.03385
_cell_length_c     5.69546
_cell_angle_alpha  98.30439
_cell_angle_beta   98.30439
_cell_angle_gamma  114.66905
_cell_volume       126.36632
_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 0.81893 0.18107 0.00000 1.00000
  Na2 Na 0.18107 0.81893 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.35153 0.64847 0.50000 1.00000
  Ru2 Ru 0.64847 0.35153 0.50000 1.00000
  O1 O 0.76449 0.76449 0.70642 1.00000
  O2 O 0.04610 0.38016 0.68178 1.00000
  O3 O 0.23551 0.23551 0.29358 1.00000
  O4 O 0.38016 0.04610 0.68178 1.00000
  O5 O 0.95390 0.61984 0.31822 1.00000
  O6 O 0.61984 0.95390 0.31822 1.00000
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