Navigation

HEAS Data Platform · Materials Science Database

Bi2RuO5

Alexandria ALEX

Alex-ID: agm005951978 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Bi2RuO5
Alex-ID
agm005951978
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
469.88
ų
Cell a
3.7775
Å
Cell b
7.8130
Å
Cell c
15.9206
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi2RuO5
Bi
8.00 · 25.0%
Ru
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-1.4890
eV/atom
Corrected total energy
-214.9625
eV
Raw total energy
-200.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
17.1957
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_1262_spg62

Decomposition

Bi2Ru2O7 Bi2O3

Computed at

2023-09-03 02:55:09

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: agm005951978).

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 agm005951978
data_agm005951978
_cell_length_a     3.77754
_cell_length_b     7.81299
_cell_length_c     15.92065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       469.87943
_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 0.75000 0.37583 0.42183 1.00000
  Bi2 Bi 0.75000 0.32615 0.74916 1.00000
  Bi3 Bi 0.25000 0.17385 0.24916 1.00000
  Bi4 Bi 0.25000 0.12417 0.92183 1.00000
  Bi5 Bi 0.75000 0.87583 0.07817 1.00000
  Bi6 Bi 0.75000 0.82615 0.75084 1.00000
  Bi7 Bi 0.25000 0.67385 0.25084 1.00000
  Bi8 Bi 0.25000 0.62417 0.57817 1.00000
  Ru1 Ru 0.75000 0.40997 0.06952 1.00000
  Ru2 Ru 0.25000 0.09003 0.56952 1.00000
  Ru3 Ru 0.75000 0.90997 0.43048 1.00000
  Ru4 Ru 0.25000 0.59003 0.93048 1.00000
  O1 O 0.25000 0.42693 0.33262 1.00000
  O2 O 0.25000 0.44375 0.04046 1.00000
  O3 O 0.25000 0.37768 0.85432 1.00000
  O4 O 0.25000 0.31748 0.51056 1.00000
  O5 O 0.75000 0.27484 0.17732 1.00000
  O6 O 0.25000 0.22516 0.67732 1.00000
  O7 O 0.75000 0.18252 0.01056 1.00000
  O8 O 0.75000 0.12232 0.35432 1.00000
  O9 O 0.75000 0.05625 0.54046 1.00000
  O10 O 0.75000 0.07307 0.83262 1.00000
  O11 O 0.25000 0.92693 0.16738 1.00000
  O12 O 0.25000 0.94375 0.45954 1.00000
  O13 O 0.25000 0.87768 0.64568 1.00000
  O14 O 0.25000 0.81748 0.98944 1.00000
  O15 O 0.75000 0.77484 0.32268 1.00000
  O16 O 0.25000 0.72516 0.82268 1.00000
  O17 O 0.75000 0.68252 0.48944 1.00000
  O18 O 0.75000 0.62232 0.14568 1.00000
  O19 O 0.75000 0.55625 0.95954 1.00000
  O20 O 0.75000 0.57307 0.66738 1.00000
Get direct link