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CaCo2Cu3(RuO6)2

Alexandria ALEX

Alex-ID: agm010798252 · Space group: C2/m (#12)

Basic Information

Formula
CaCo2Cu3(RuO6)2
Alex-ID
agm010798252
Elements
5
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.19
ų
Cell a
6.4654
Å
Cell b
6.4654
Å
Cell c
7.4776
Å
α angle
54.71
°
β angle
54.71
°
γ angle
69.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo2Cu3(RuO6)2
Ca
1.00 · 5.0%
Co
2.00 · 10.0%
Cu
3.00 · 15.0%
Ru
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-1.4316
eV/atom
Corrected total energy
-135.4109
eV
Raw total energy
-123.2354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
10.0846
Total magnetisation
9.9227
μB

Additional Information

Prototype ID

AB2C2D3E12_13_spg12

Decomposition

Ca3Co3(RuO6)2 CuRu3O8 Ca(CuO2)2 CuO Co3O4

Computed at

2024-04-22 22:11:05.125074

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: agm010798252).

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 agm010798252
data_agm010798252
_cell_length_a     6.46540
_cell_length_b     6.46540
_cell_length_c     7.47763
_cell_angle_alpha  54.70950
_cell_angle_beta   54.70950
_cell_angle_gamma  69.56845
_cell_volume       208.19425
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  O1 O 0.32076 0.69893 0.81958 1.00000
  O2 O 0.30107 0.67924 0.18042 1.00000
  O3 O 0.69893 0.32076 0.81958 1.00000
  O4 O 0.67924 0.30107 0.18042 1.00000
  O5 O 0.82995 0.82995 0.85890 1.00000
  O6 O 0.16794 0.16794 0.52179 1.00000
  O7 O 0.83207 0.83207 0.47821 1.00000
  O8 O 0.17005 0.17005 0.14110 1.00000
  O9 O 0.85881 0.51726 0.31899 1.00000
  O10 O 0.51726 0.85881 0.31899 1.00000
  O11 O 0.48274 0.14119 0.68101 1.00000
  O12 O 0.14119 0.48274 0.68101 1.00000
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