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Ac2Ag2RuO6

Alexandria ALEX

Alex-ID: agm004580717 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2Ag2RuO6
Alex-ID
agm004580717
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.25
ų
Cell a
6.3753
Å
Cell b
6.3753
Å
Cell c
6.4509
Å
α angle
84.41
°
β angle
84.41
°
γ angle
121.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ag2RuO6
Ac
2.00 · 18.2%
Ag
2.00 · 18.2%
Ru
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-2.0630
eV/atom
Corrected total energy
-75.6374
eV
Raw total energy
-71.4237
eV

Electronic Structure

Indirect band gap
0.4064
eV
Direct band gap
0.4064
eV
DOS at Fermi level
0.3953
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_259_spg12

Decomposition

Ac2RuO6 Ag

Computed at

2022-06-24 19:30:54.671245

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: agm004580717).

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 agm004580717
data_agm004580717
_cell_length_a     6.37527
_cell_length_b     6.37527
_cell_length_c     6.45087
_cell_angle_alpha  84.40626
_cell_angle_beta   84.40626
_cell_angle_gamma  121.42388
_cell_volume       219.24870
_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
  Ac1 Ac 0.33644 0.66356 0.50000 1.00000
  Ac2 Ac 0.66356 0.33644 0.50000 1.00000
  Ag1 Ag 0.86452 0.13548 0.00000 1.00000
  Ag2 Ag 0.13548 0.86452 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  O1 O 0.68985 0.68985 0.64841 1.00000
  O2 O 0.95603 0.24420 0.67234 1.00000
  O3 O 0.31015 0.31015 0.35159 1.00000
  O4 O 0.24420 0.95603 0.67234 1.00000
  O5 O 0.04397 0.75580 0.32766 1.00000
  O6 O 0.75580 0.04397 0.32766 1.00000
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