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Ba6IrI2

Alexandria ALEX

Alex-ID: agm005641082 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ba6IrI2
Alex-ID
agm005641082
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
484.25
ų
Cell a
7.9091
Å
Cell b
7.9091
Å
Cell c
10.0376
Å
α angle
66.80
°
β angle
66.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6IrI2
Ba
6.00 · 66.7%
Ir
1.00 · 11.1%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.6381
eV/atom
Corrected total energy
-29.2404
eV
Raw total energy
-29.2404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2696
Total magnetisation
0.2747
μB

Additional Information

Prototype ID

AB2C6_1447_spg146

Decomposition

Ba4IrI4 Ba6Ir BaI2

Computed at

2023-07-07 11:10:33.990833

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: agm005641082).

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 agm005641082
data_agm005641082
_cell_length_a     7.90911
_cell_length_b     7.90911
_cell_length_c     10.03761
_cell_angle_alpha  66.79800
_cell_angle_beta   66.79801
_cell_angle_gamma  60.00000
_cell_volume       484.24563
_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 0.75203 0.06841 0.79857 1.00000
  Ba2 Ba 0.06841 0.38098 0.79857 1.00000
  Ba3 Ba 0.38098 0.75203 0.79857 1.00000
  Ba4 Ba 0.24797 0.93159 0.20143 1.00000
  Ba5 Ba 0.93159 0.61902 0.20143 1.00000
  Ba6 Ba 0.61902 0.24797 0.20143 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.17101 0.17101 0.48697 1.00000
  I2 I 0.82899 0.82899 0.51303 1.00000
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