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Ba6InIr2

Alexandria ALEX

Alex-ID: agm005808495 · Space group: Immm (#71)

Basic Information

Formula
Ba6InIr2
Alex-ID
agm005808495
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
715.26
ų
Cell a
9.7717
Å
Cell b
9.7717
Å
Cell c
9.7717
Å
α angle
105.42
°
β angle
112.75
°
γ angle
110.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6InIr2
Ba
12.00 · 66.7%
In
2.00 · 11.1%
Ir
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-0.1490
eV/atom
Corrected total energy
-66.7383
eV
Raw total energy
-66.7383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
17.3451
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

BaIn Ba6Ir BaIr

Computed at

2023-07-12 20:02:02.299018

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: agm005808495).

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 agm005808495
data_agm005808495
_cell_length_a     9.77168
_cell_length_b     9.77168
_cell_length_c     9.77168
_cell_angle_alpha  105.42210
_cell_angle_beta   112.74672
_cell_angle_gamma  110.32922
_cell_volume       715.25632
_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 0.52137 0.81692 0.70445 1.00000
  Ba2 Ba 0.47863 0.18308 0.29555 1.00000
  Ba3 Ba 0.11246 0.81692 0.29555 1.00000
  Ba4 Ba 0.88754 0.18308 0.70445 1.00000
  Ba5 Ba 0.78447 0.00573 0.22126 1.00000
  Ba6 Ba 0.21553 0.99427 0.77874 1.00000
  Ba7 Ba 0.21553 0.43679 0.22126 1.00000
  Ba8 Ba 0.78447 0.56321 0.77874 1.00000
  Ba9 Ba 0.69455 0.32090 0.01545 1.00000
  Ba10 Ba 0.30545 0.67910 0.98455 1.00000
  Ba11 Ba 0.30545 0.32090 0.62635 1.00000
  Ba12 Ba 0.69455 0.67910 0.37365 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.10952 0.60952 1.00000
  Ir2 Ir 0.50000 0.89048 0.39048 1.00000
  Ir3 Ir 0.61583 0.61583 1.00000 1.00000
  Ir4 Ir 0.38417 0.38417 0.00000 1.00000
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