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Bi5(IrO6)2

Alexandria ALEX

Alex-ID: agm005652363 · Space group: C2/m (#12)

Basic Information

Formula
Bi5(IrO6)2
Alex-ID
agm005652363
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.26
ų
Cell a
6.2139
Å
Cell b
7.1062
Å
Cell c
7.4181
Å
α angle
104.92
°
β angle
90.00
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Bi5(IrO6)2
Bi
5.00 · 26.3%
Ir
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-1.5145
eV/atom
Corrected total energy
-125.4000
eV
Raw total energy
-116.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3472
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

Bi2Ir2O7 Bi3IrO7 Bi2O3

Computed at

2023-06-26 02:04:22.916451

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: agm005652363).

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 agm005652363
data_agm005652363
_cell_length_a     6.21394
_cell_length_b     7.10616
_cell_length_c     7.41809
_cell_angle_alpha  104.92316
_cell_angle_beta   90.00000
_cell_angle_gamma  115.92674
_cell_volume       282.25925
_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 0.30224 0.60448 0.64244 1.00000
  Bi2 Bi 0.30358 0.60715 0.16341 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.69642 0.39285 0.83659 1.00000
  Bi5 Bi 0.69776 0.39552 0.35756 1.00000
  Ir1 Ir 0.75194 0.00000 0.00000 1.00000
  Ir2 Ir 0.24806 0.00000 0.00000 1.00000
  O1 O 0.99870 0.99740 0.17030 1.00000
  O2 O 0.10416 0.67567 0.91727 1.00000
  O3 O 0.57151 0.67567 0.91727 1.00000
  O4 O 0.09378 0.69448 0.41926 1.00000
  O5 O 0.60071 0.69448 0.41926 1.00000
  O6 O 0.50290 0.00580 0.82436 1.00000
  O7 O 0.49710 0.99420 0.17564 1.00000
  O8 O 0.90622 0.30552 0.58074 1.00000
  O9 O 0.39929 0.30552 0.58074 1.00000
  O10 O 0.89584 0.32433 0.08273 1.00000
  O11 O 0.42849 0.32433 0.08273 1.00000
  O12 O 0.00130 0.00260 0.82970 1.00000
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