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BiOsRhO6

Alexandria ALEX

Alex-ID: agm005069730 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
BiOsRhO6
Alex-ID
agm005069730
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
267.75
ų
Cell a
7.0265
Å
Cell b
7.0461
Å
Cell c
7.3486
Å
α angle
118.65
°
β angle
118.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiOsRhO6
Bi
2.00 · 11.1%
Os
2.00 · 11.1%
Rh
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2247
eV/atom
Formation energy
-1.2539
eV/atom
Corrected total energy
-126.9929
eV
Raw total energy
-118.5654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
9.9680
Total magnetisation
0.6683
μB

Additional Information

Prototype ID

ABCD6_210_spg74

Decomposition

Bi2OsO6 Os(RhO3)2

Computed at

2022-12-22 10:13:16.053666

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: agm005069730).

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 agm005069730
data_agm005069730
_cell_length_a     7.02655
_cell_length_b     7.04609
_cell_length_c     7.34862
_cell_angle_alpha  118.64725
_cell_angle_beta   118.56047
_cell_angle_gamma  90.00000
_cell_volume       267.75203
_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 0.99130 0.74130 0.98260 1.00000
  Bi2 Bi 0.00870 0.25870 0.01740 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  O1 O 0.43472 0.68472 0.86944 1.00000
  O2 O 0.81425 0.06425 0.62849 1.00000
  O3 O 0.82072 0.04193 0.21344 1.00000
  O4 O 0.39273 0.67152 0.21344 1.00000
  O5 O 0.39273 0.04193 0.21344 1.00000
  O6 O 0.82072 0.67152 0.21344 1.00000
  O7 O 0.56528 0.31528 0.13056 1.00000
  O8 O 0.18575 0.93575 0.37151 1.00000
  O9 O 0.17928 0.95807 0.78656 1.00000
  O10 O 0.60727 0.32848 0.78656 1.00000
  O11 O 0.60727 0.95807 0.78656 1.00000
  O12 O 0.17928 0.32848 0.78656 1.00000
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