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Ba2Ac(IrO4)3

Alexandria ALEX

Alex-ID: agm004493440 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Ac(IrO4)3
Alex-ID
agm004493440
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
263.16
ų
Cell a
7.0296
Å
Cell b
7.0296
Å
Cell c
7.0296
Å
α angle
63.22
°
β angle
63.22
°
γ angle
63.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ac(IrO4)3
Ba
2.00 · 11.1%
Ac
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-2.0335
eV/atom
Corrected total energy
-130.6393
eV
Raw total energy
-122.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9903
Total magnetisation
4.8937
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Ba2IrO6 Ba4Ir6O19 Ac2IrO6 BaO10

Computed at

2022-06-20 15:32:50.684025

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: agm004493440).

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 agm004493440
data_agm004493440
_cell_length_a     7.02957
_cell_length_b     7.02957
_cell_length_c     7.02957
_cell_angle_alpha  63.22149
_cell_angle_beta   63.22149
_cell_angle_gamma  63.22149
_cell_volume       263.16057
_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 0.60979 0.60979 0.60979 1.00000
  Ba2 Ba 0.39021 0.39021 0.39021 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27084 0.27084 0.87581 1.00000
  O2 O 0.86107 0.86107 0.44622 1.00000
  O3 O 0.44622 0.86107 0.86107 1.00000
  O4 O 0.87581 0.27084 0.27084 1.00000
  O5 O 0.86107 0.44622 0.86107 1.00000
  O6 O 0.27084 0.87581 0.27084 1.00000
  O7 O 0.72916 0.72916 0.12419 1.00000
  O8 O 0.13893 0.13893 0.55378 1.00000
  O9 O 0.55378 0.13893 0.13893 1.00000
  O10 O 0.12419 0.72916 0.72916 1.00000
  O11 O 0.13893 0.55378 0.13893 1.00000
  O12 O 0.72916 0.12419 0.72916 1.00000
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