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Ba3FeBiIrO9

Alexandria ALEX

Alex-ID: agm011062050 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Ba3FeBiIrO9
Alex-ID
agm011062050
Elements
5
Sites
30
Space group
Cc (#9)
Crystal system
monoclinic
Volume
478.37
ų
Cell a
6.0205
Å
Cell b
6.0205
Å
Cell c
15.2107
Å
α angle
89.46
°
β angle
89.46
°
γ angle
119.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3FeBiIrO9
Ba
6.00 · 20.0%
Fe
2.00 · 6.7%
Bi
2.00 · 6.7%
Ir
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.2160
eV/atom
Corrected total energy
-209.6730
eV
Raw total energy
-191.5658
eV

Electronic Structure

Indirect band gap
0.1687
eV
Direct band gap
0.1782
eV
DOS at Fermi level
3.0867
Total magnetisation
16.0363
μB

Additional Information

Prototype ID

ABCD3E9_15_spg186

Decomposition

Ba2FeIrO6 BaBiO3

Computed at

2024-08-04 07:43:32.945456

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: agm011062050).

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 agm011062050
data_agm011062050
_cell_length_a     6.02049
_cell_length_b     6.02049
_cell_length_c     15.21071
_cell_angle_alpha  89.45610
_cell_angle_beta   89.45610
_cell_angle_gamma  119.79318
_cell_volume       478.37426
_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 0.32531 0.65468 0.60031 1.00000
  Ba2 Ba 0.34915 0.67382 0.89038 1.00000
  Ba3 Ba 0.67382 0.34915 0.39038 1.00000
  Ba4 Ba 0.65468 0.32531 0.10031 1.00000
  Ba5 Ba 0.99304 0.99842 0.74815 1.00000
  Ba6 Ba 0.99842 0.99304 0.24815 1.00000
  Fe1 Fe 0.34350 0.68837 0.35036 1.00000
  Fe2 Fe 0.68837 0.34350 0.85036 1.00000
  Bi1 Bi 0.00366 0.01128 0.49192 1.00000
  Bi2 Bi 0.01128 0.00366 0.99192 1.00000
  Ir1 Ir 0.31501 0.64935 0.16460 1.00000
  Ir2 Ir 0.64935 0.31501 0.66460 1.00000
  O1 O 0.77200 0.57437 0.57310 1.00000
  O2 O 0.40311 0.20283 0.93533 1.00000
  O3 O 0.20283 0.40311 0.43533 1.00000
  O4 O 0.57437 0.77200 0.07310 1.00000
  O5 O 0.31915 0.12073 0.60825 1.00000
  O6 O 0.87688 0.69192 0.89472 1.00000
  O7 O 0.69192 0.87688 0.39472 1.00000
  O8 O 0.12073 0.31915 0.10825 1.00000
  O9 O 0.77733 0.11729 0.60410 1.00000
  O10 O 0.90161 0.21639 0.89991 1.00000
  O11 O 0.21639 0.90161 0.39991 1.00000
  O12 O 0.11729 0.77733 0.10410 1.00000
  O13 O 0.51374 0.48665 0.74313 1.00000
  O14 O 0.48665 0.51374 0.24313 1.00000
  O15 O 0.51903 0.04590 0.76239 1.00000
  O16 O 0.96527 0.49030 0.73334 1.00000
  O17 O 0.49030 0.96527 0.23334 1.00000
  O18 O 0.04590 0.51903 0.26239 1.00000
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