Navigation

HEAS Data Platform · Materials Science Database

Bi5(RuO6)2

Alexandria ALEX

Alex-ID: agm005652287 · Space group: C2/m (#12)

Basic Information

Formula
Bi5(RuO6)2
Alex-ID
agm005652287
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.73
ų
Cell a
5.9819
Å
Cell b
7.0900
Å
Cell c
7.6099
Å
α angle
105.44
°
β angle
90.00
°
γ angle
114.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5(RuO6)2
Bi
5.00 · 26.3%
Ru
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.5724
eV/atom
Corrected total energy
-127.3305
eV
Raw total energy
-118.9030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
6.7288
Total magnetisation
3.5674
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Bi3RuO7 Bi2Ru2O7 Bi2O3

Computed at

2023-06-26 02:22:32.362144

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: agm005652287).

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 agm005652287
data_agm005652287
_cell_length_a     5.98192
_cell_length_b     7.09003
_cell_length_c     7.60985
_cell_angle_alpha  105.43789
_cell_angle_beta   90.00000
_cell_angle_gamma  114.95171
_cell_volume       279.72861
_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
  Bi1 Bi 0.30594 0.61189 0.64377 1.00000
  Bi2 Bi 0.30666 0.61333 0.16465 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69334 0.38667 0.83535 1.00000
  Bi5 Bi 0.69406 0.38811 0.35623 1.00000
  Ru1 Ru 0.76436 0.00000 0.00000 1.00000
  Ru2 Ru 0.23564 0.00000 0.00000 1.00000
  O1 O 0.00024 0.00048 0.18708 1.00000
  O2 O 0.09614 0.67841 0.91942 1.00000
  O3 O 0.58228 0.67841 0.91942 1.00000
  O4 O 0.09607 0.69125 0.42218 1.00000
  O5 O 0.59518 0.69125 0.42218 1.00000
  O6 O 0.50102 0.00203 0.82729 1.00000
  O7 O 0.49898 0.99797 0.17271 1.00000
  O8 O 0.90393 0.30875 0.57782 1.00000
  O9 O 0.40482 0.30875 0.57782 1.00000
  O10 O 0.90386 0.32159 0.08058 1.00000
  O11 O 0.41772 0.32159 0.08058 1.00000
  O12 O 0.99976 0.99952 0.81292 1.00000
Get direct link