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NaCo(RuO4)2

Alexandria ALEX

Alex-ID: agm013383263 · Space group: C2/m (#12)

Basic Information

Formula
NaCo(RuO4)2
Alex-ID
agm013383263
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.45
ų
Cell a
5.2035
Å
Cell b
5.2035
Å
Cell c
7.1741
Å
α angle
88.26
°
β angle
91.74
°
γ angle
112.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCo(RuO4)2
Na
1.00 · 8.3%
Co
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.3854
eV/atom
Corrected total energy
-83.2844
eV
Raw total energy
-75.7921
eV

Electronic Structure

Indirect band gap
0.0274
eV
Direct band gap
0.0386
eV
DOS at Fermi level
6.7471
Total magnetisation
-0.0175
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

NaRuO4 Na(RuO4)3 Co(RuO3)2 Co3O4

Computed at

2025-01-01 01:28:57

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: agm013383263).

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 agm013383263
data_agm013383263
_cell_length_a     5.20349
_cell_length_b     5.20349
_cell_length_c     7.17413
_cell_angle_alpha  88.25608
_cell_angle_beta   91.74392
_cell_angle_gamma  112.41712
_cell_volume       179.44926
_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 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.63612 0.36388 0.76701 1.00000
  Ru2 Ru 0.36388 0.63612 0.23299 1.00000
  O1 O 0.21923 0.26592 0.21303 1.00000
  O2 O 0.77344 0.22656 0.95896 1.00000
  O3 O 0.72918 0.27082 0.55552 1.00000
  O4 O 0.27082 0.72918 0.44448 1.00000
  O5 O 0.22656 0.77344 0.04104 1.00000
  O6 O 0.73408 0.78077 0.21303 1.00000
  O7 O 0.26592 0.21923 0.78697 1.00000
  O8 O 0.78077 0.73408 0.78697 1.00000
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