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In2BiIr

Alexandria ALEX

Alex-ID: agm002840697 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
In2BiIr
Alex-ID
agm002840697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
265.95
ų
Cell a
6.3744
Å
Cell b
6.3744
Å
Cell c
7.9470
Å
α angle
66.36
°
β angle
66.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2BiIr
Ir
2.00 · 25.0%
Bi
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6024
eV/atom
Formation energy
0.4923
eV/atom
Corrected total energy
-32.6240
eV
Raw total energy
-32.6240
eV

Electronic Structure

Indirect band gap
0.1196
eV
Direct band gap
0.1870
eV
DOS at Fermi level
0.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi In2Ir

Computed at

2017-02-21 06:18:56

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: agm002840697).

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 agm002840697
data_agm002840697
_cell_length_a     6.37438
_cell_length_b     6.37438
_cell_length_c     7.94703
_cell_angle_alpha  66.35588
_cell_angle_beta   66.35588
_cell_angle_gamma  90.00000
_cell_volume       265.94721
_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 0.50000 0.50000 0.00000 1.00000
  Ir2 Ir 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  In1 In 0.57239 0.12500 0.25000 1.00000
  In2 In 0.17761 0.62500 0.25000 1.00000
  In3 In 0.37500 0.42761 0.75000 1.00000
  In4 In 0.87500 0.82239 0.75000 1.00000
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