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Cu(RuO4)2

Alexandria ALEX

Alex-ID: agm005877692 · Space group: C2/m (#12)

Basic Information

Formula
Cu(RuO4)2
Alex-ID
agm005877692
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.60
ų
Cell a
5.1832
Å
Cell b
6.2056
Å
Cell c
6.2056
Å
α angle
85.36
°
β angle
82.28
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(RuO4)2
Cu
1.00 · 9.1%
Ru
2.00 · 18.2%
O
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-1.0901
eV/atom
Corrected total energy
-74.3685
eV
Raw total energy
-68.7502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.3547
Total magnetisation
0.8463
μB

Additional Information

Prototype ID

AB2C8_38_spg12

Decomposition

RuO4 CuRu3O8 CuO

Computed at

2023-10-20 11:12:35

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: agm005877692).

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 agm005877692
data_agm005877692
_cell_length_a     5.18325
_cell_length_b     6.20559
_cell_length_c     6.20559
_cell_angle_alpha  85.36384
_cell_angle_beta   82.28305
_cell_angle_gamma  82.28304
_cell_volume       195.60339
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.59513 0.77369 0.77369 1.00000
  Ru2 Ru 0.40487 0.22631 0.22631 1.00000
  O1 O 0.27535 0.98169 0.30204 1.00000
  O2 O 0.27535 0.30204 0.98169 1.00000
  O3 O 0.72465 0.01831 0.69796 1.00000
  O4 O 0.29311 0.41454 0.41454 1.00000
  O5 O 0.72465 0.69796 0.01831 1.00000
  O6 O 0.24741 0.82759 0.82759 1.00000
  O7 O 0.75259 0.17241 0.17241 1.00000
  O8 O 0.70689 0.58546 0.58546 1.00000
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