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RuCO3

Alexandria ALEX

Alex-ID: agm016860032 · Space group: R-3c (#167)

Basic Information

Formula
RuCO3
Alex-ID
agm016860032
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
95.60
ų
Cell a
5.6134
Å
Cell b
5.6134
Å
Cell c
5.6134
Å
α angle
50.03
°
β angle
50.03
°
γ angle
50.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RuCO3
Ru
2.00 · 20.0%
C
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2700
eV/atom
Formation energy
-1.2276
eV/atom
Corrected total energy
-79.0248
eV
Raw total energy
-74.8110
eV

Electronic Structure

Indirect band gap
1.0976
eV
Direct band gap
1.2218
eV
DOS at Fermi level
-0.0251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9788_spg5

Decomposition

CO2 Ru RuO2

Computed at

2024-10-14 10:51:38.429886

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: agm016860032).

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 agm016860032
data_agm016860032
_cell_length_a     5.61339
_cell_length_b     5.61339
_cell_length_c     5.61339
_cell_angle_alpha  50.02646
_cell_angle_beta   50.02646
_cell_angle_gamma  50.02646
_cell_volume       95.60130
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  C1 C 0.75000 0.75000 0.75000 1.00000
  C2 C 0.25000 0.25000 0.25000 1.00000
  O1 O 0.02453 0.47547 0.75000 1.00000
  O2 O 0.97547 0.52453 0.25000 1.00000
  O3 O 0.47547 0.75000 0.02453 1.00000
  O4 O 0.75000 0.02453 0.47547 1.00000
  O5 O 0.52453 0.25000 0.97547 1.00000
  O6 O 0.25000 0.97547 0.52453 1.00000
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