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Ba6Ir2I

Alexandria ALEX

Alex-ID: agm005690338 · Space group: R3 (#146)

Basic Information

Formula
Ba6Ir2I
Alex-ID
agm005690338
Elements
3
Sites
9
Space group
R3 (#146)
Crystal system
trigonal
Volume
439.97
ų
Cell a
8.1866
Å
Cell b
8.1866
Å
Cell c
8.9332
Å
α angle
62.73
°
β angle
62.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ir2I
Ba
6.00 · 66.7%
Ir
2.00 · 22.2%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.3634
eV/atom
Corrected total energy
-34.0795
eV
Raw total energy
-34.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1076_spg160

Decomposition

Ba4IrI3 Ba6Ir BaIr

Computed at

2023-07-07 11:55:46.270332

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: agm005690338).

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 agm005690338
data_agm005690338
_cell_length_a     8.18657
_cell_length_b     8.18657
_cell_length_c     8.93323
_cell_angle_alpha  62.72845
_cell_angle_beta   62.72845
_cell_angle_gamma  59.99999
_cell_volume       439.97409
_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 0.50850 0.25441 0.35880 1.00000
  Ba2 Ba 0.25441 0.87828 0.35880 1.00000
  Ba3 Ba 0.87828 0.50850 0.35880 1.00000
  Ba4 Ba 0.36028 0.67556 0.86447 1.00000
  Ba5 Ba 0.67556 0.09969 0.86447 1.00000
  Ba6 Ba 0.09969 0.36028 0.86447 1.00000
  Ir1 Ir 0.28951 0.28951 0.13146 1.00000
  Ir2 Ir 0.46959 0.46959 0.59123 1.00000
  I1 I 0.79848 0.79848 0.60455 1.00000
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