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BaIn2Ir

Alexandria ALEX

Alex-ID: agm002840652 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
BaIn2Ir
Alex-ID
agm002840652
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
288.33
ų
Cell a
5.8240
Å
Cell b
5.8240
Å
Cell c
9.4455
Å
α angle
72.04
°
β angle
72.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaIn2Ir
Ir
2.00 · 25.0%
Ba
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3332
eV/atom
Formation energy
-0.0180
eV/atom
Corrected total energy
-32.7903
eV
Raw total energy
-32.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

BaIn2Ir

Computed at

2017-02-20 22:28:55

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: agm002840652).

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 agm002840652
data_agm002840652
_cell_length_a     5.82405
_cell_length_b     5.82405
_cell_length_c     9.44547
_cell_angle_alpha  72.04328
_cell_angle_beta   72.04328
_cell_angle_gamma  90.00000
_cell_volume       288.33038
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.50000 0.50000 0.00000 1.00000
  Ba2 Ba 0.25000 0.75000 0.50000 1.00000
  In1 In 0.87396 0.12500 0.25000 1.00000
  In2 In 0.87604 0.62500 0.25000 1.00000
  In3 In 0.37500 0.12604 0.75000 1.00000
  In4 In 0.87500 0.12396 0.75000 1.00000
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