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Co2RuO4

Alexandria ALEX

Alex-ID: agm005240245 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Co2RuO4
Alex-ID
agm005240245
Elements
3
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
315.30
ų
Cell a
6.0905
Å
Cell b
6.0905
Å
Cell c
10.4164
Å
α angle
73.37
°
β angle
73.37
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2RuO4
Co
8.00 · 28.6%
Ru
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.3139
eV/atom
Corrected total energy
-210.2142
eV
Raw total energy
-183.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
12.5864
Total magnetisation
32.0715
μB

Additional Information

Prototype ID

AB2C4_15_spg15

Decomposition

RuO2 CoO

Computed at

2023-05-12 00:06:00.004879

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: agm005240245).

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 agm005240245
data_agm005240245
_cell_length_a     6.09052
_cell_length_b     6.09052
_cell_length_c     10.41643
_cell_angle_alpha  73.36976
_cell_angle_beta   73.36976
_cell_angle_gamma  59.82622
_cell_volume       315.30400
_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
  Co1 Co 0.58209 0.05099 0.80818 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Co3 Co 0.94901 0.41791 0.69182 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Co5 Co 0.05099 0.58209 0.30818 1.00000
  Co6 Co 0.41791 0.94901 0.19182 1.00000
  Co7 Co 0.00000 0.00000 0.50000 1.00000
  Co8 Co 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.26327 0.73673 0.75000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.73673 0.26327 0.25000 1.00000
  Ru4 Ru 0.50000 0.50000 0.50000 1.00000
  O1 O 0.37844 0.85362 0.87536 1.00000
  O2 O 0.91642 0.85451 0.87153 1.00000
  O3 O 0.38147 0.38342 0.87685 1.00000
  O4 O 0.14093 0.62405 0.10959 1.00000
  O5 O 0.85907 0.37595 0.89041 1.00000
  O6 O 0.61853 0.61658 0.12315 1.00000
  O7 O 0.62156 0.14638 0.12464 1.00000
  O8 O 0.08358 0.14549 0.12847 1.00000
  O9 O 0.85362 0.37844 0.37536 1.00000
  O10 O 0.38342 0.38147 0.37685 1.00000
  O11 O 0.85451 0.91642 0.37153 1.00000
  O12 O 0.62405 0.14093 0.60959 1.00000
  O13 O 0.37595 0.85907 0.39041 1.00000
  O14 O 0.14549 0.08358 0.62847 1.00000
  O15 O 0.14638 0.62156 0.62464 1.00000
  O16 O 0.61658 0.61853 0.62315 1.00000
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