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BaIr(OsO4)2

Alexandria ALEX

Alex-ID: agm004884945 · Space group: C2/m (#12)

Basic Information

Formula
BaIr(OsO4)2
Alex-ID
agm004884945
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.28
ų
Cell a
5.0064
Å
Cell b
5.0064
Å
Cell c
8.1266
Å
α angle
95.05
°
β angle
95.05
°
γ angle
74.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIr(OsO4)2
Ba
1.00 · 8.3%
Ir
1.00 · 8.3%
Os
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2008
eV/atom
Formation energy
-1.5688
eV/atom
Corrected total energy
-91.7345
eV
Raw total energy
-86.1162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2908
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

ABC2D8_208_spg12

Decomposition

OsO3 Ba2(OsO3)3 IrO2

Computed at

2023-01-01 22:25:18.502613

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: agm004884945).

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 agm004884945
data_agm004884945
_cell_length_a     5.00643
_cell_length_b     5.00643
_cell_length_c     8.12662
_cell_angle_alpha  95.05406
_cell_angle_beta   95.05406
_cell_angle_gamma  74.72621
_cell_volume       195.28293
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.63200 0.63200 0.20839 1.00000
  Os2 Os 0.36800 0.36800 0.79161 1.00000
  O1 O 0.72856 0.14987 0.80743 1.00000
  O2 O 0.76152 0.76152 0.03745 1.00000
  O3 O 0.65281 0.65281 0.43256 1.00000
  O4 O 0.34719 0.34719 0.56744 1.00000
  O5 O 0.23848 0.23848 0.96255 1.00000
  O6 O 0.14987 0.72856 0.80743 1.00000
  O7 O 0.85013 0.27144 0.19257 1.00000
  O8 O 0.27144 0.85013 0.19257 1.00000
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