Navigation

HEAS Data Platform · Materials Science Database

Ag2Ru2O7

Alexandria ALEX

Alex-ID: agm005569732 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ag2Ru2O7
Alex-ID
agm005569732
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.36
ų
Cell a
5.6040
Å
Cell b
5.8930
Å
Cell c
5.8930
Å
α angle
114.02
°
β angle
95.11
°
γ angle
95.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Ru2O7
Ag
2.00 · 18.2%
Ru
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0413
eV/atom
Corrected total energy
-70.4155
eV
Raw total energy
-65.4994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.3112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1_spg12

Decomposition

Ag2Ru2O7

Computed at

2023-06-04 22:34:39.256372

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: agm005569732).

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 agm005569732
data_agm005569732
_cell_length_a     5.60398
_cell_length_b     5.89297
_cell_length_c     5.89297
_cell_angle_alpha  114.01756
_cell_angle_beta   95.11456
_cell_angle_gamma  95.11458
_cell_volume       175.36231
_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
  Ag1 Ag 0.00000 0.31149 0.68851 1.00000
  Ag2 Ag 1.00000 0.68851 0.31149 1.00000
  Ru1 Ru 0.61448 0.74329 0.74329 1.00000
  Ru2 Ru 0.38552 0.25671 0.25671 1.00000
  O1 O 0.78844 0.92366 0.61678 1.00000
  O2 O 0.78844 0.61678 0.92366 1.00000
  O3 O 0.31030 0.57413 0.57413 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
  O5 O 0.68970 0.42587 0.42587 1.00000
  O6 O 0.21156 0.38322 0.07634 1.00000
  O7 O 0.21156 0.07634 0.38322 1.00000
Get direct link