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Ba2Sm(IrO4)3

Alexandria ALEX

Alex-ID: agm004493438 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Sm(IrO4)3
Alex-ID
agm004493438
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
258.62
ų
Cell a
6.9750
Å
Cell b
6.9750
Å
Cell c
6.9750
Å
α angle
63.52
°
β angle
63.52
°
γ angle
63.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sm(IrO4)3
Ba
2.00 · 11.1%
Sm
1.00 · 5.6%
Ir
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-1.9971
eV/atom
Corrected total energy
-130.5985
eV
Raw total energy
-122.1710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.3228
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ba(IrO3)2 Ba4Ir6O19 BaO10 SmO2

Computed at

2022-06-20 15:44:07.021994

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: agm004493438).

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 agm004493438
data_agm004493438
_cell_length_a     6.97501
_cell_length_b     6.97501
_cell_length_c     6.97501
_cell_angle_alpha  63.51903
_cell_angle_beta   63.51903
_cell_angle_gamma  63.51903
_cell_volume       258.61821
_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 0.61237 0.61237 0.61237 1.00000
  Ba2 Ba 0.38763 0.38763 0.38763 1.00000
  Sm1 Sm 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 0.29711 0.29711 0.87932 1.00000
  O2 O 0.87639 0.87639 0.40375 1.00000
  O3 O 0.40375 0.87639 0.87639 1.00000
  O4 O 0.87932 0.29711 0.29711 1.00000
  O5 O 0.87639 0.40375 0.87639 1.00000
  O6 O 0.29711 0.87932 0.29711 1.00000
  O7 O 0.70289 0.70289 0.12068 1.00000
  O8 O 0.12361 0.12361 0.59625 1.00000
  O9 O 0.59625 0.12361 0.12361 1.00000
  O10 O 0.12068 0.70289 0.70289 1.00000
  O11 O 0.12361 0.59625 0.12361 1.00000
  O12 O 0.70289 0.12068 0.70289 1.00000
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