Ba6Mg(IrO3)6

Alexandria ALEX

Alex-ID: agm005236783 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba6Mg(IrO3)6

Alex-ID

agm005236783

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

450.60

Å³

Cell a

5.6672

Cell b

6.0016

Cell c

15.0827

α angle

96.62

β angle

88.82

γ angle

117.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6Mg(IrO3)6

6.00 · 19.4%

1.00 · 3.2%

6.00 · 19.4%

18.00 · 58.1%

Energy & Stability

Energy above hull

0.1274

eV/atom

Formation energy

-1.9731

eV/atom

Corrected total energy

-216.7120

Raw total energy

-204.0708

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0006

DOS at Fermi level

21.1810

Total magnetisation

4.9301

μB

Additional Information

Prototype ID

AB6C6D18_7_spg2

Decomposition

BaIrO3 Ba3MgIr2O9 Ir

Computed at

2023-05-15 12:12:50.624865

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: agm005236783).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005236783
data_agm005236783
_cell_length_a     5.66720
_cell_length_b     6.00161
_cell_length_c     15.08267
_cell_angle_alpha  96.61659
_cell_angle_beta   88.82329
_cell_angle_gamma  117.76321
_cell_volume       450.59647
_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 0.04582 0.07971 0.24210 1.00000
  Ba2 Ba 0.95418 0.92029 0.75790 1.00000
  Ba3 Ba 0.67939 0.35387 0.09219 1.00000
  Ba4 Ba 0.74174 0.48100 0.38893 1.00000
  Ba5 Ba 0.32061 0.64613 0.90781 1.00000
  Ba6 Ba 0.25826 0.51900 0.61107 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.64677 0.29179 0.85383 1.00000
  Ir4 Ir 0.58403 0.18717 0.66986 1.00000
  Ir5 Ir 0.35323 0.70821 0.14617 1.00000
  Ir6 Ir 0.41597 0.81283 0.33014 1.00000
  O1 O 0.22378 0.95812 0.59560 1.00000
  O2 O 0.84649 0.68050 0.90521 1.00000
  O3 O 0.77622 0.04188 0.40440 1.00000
  O4 O 0.15351 0.31950 0.09479 1.00000
  O5 O 0.89978 0.19370 0.91703 1.00000
  O6 O 0.72529 0.96023 0.59535 1.00000
  O7 O 0.10022 0.80630 0.08297 1.00000
  O8 O 0.27471 0.03977 0.40465 1.00000
  O9 O 0.68341 0.38351 0.56572 1.00000
  O10 O 0.36656 0.14675 0.94734 1.00000
  O11 O 0.31659 0.61649 0.43428 1.00000
  O12 O 0.63344 0.85325 0.05266 1.00000
  O13 O 0.55047 0.61952 0.23922 1.00000
  O14 O 0.44953 0.38048 0.76078 1.00000
  O15 O 0.08744 0.60805 0.24726 1.00000
  O16 O 0.52459 0.04269 0.22656 1.00000
  O17 O 0.91256 0.39195 0.75274 1.00000
  O18 O 0.47541 0.95731 0.77344 1.00000

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