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In(AsIr)2

Alexandria ALEX

Alex-ID: agm002909448 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
In(AsIr)2
Alex-ID
agm002909448
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.85
ų
Cell a
3.9765
Å
Cell b
3.9765
Å
Cell c
6.5104
Å
α angle
72.22
°
β angle
72.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(AsIr)2
As
2.00 · 40.0%
Ir
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4277
eV/atom
Formation energy
0.0963
eV/atom
Corrected total energy
-29.3090
eV
Raw total energy
-29.3090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

As2Ir Ir In2Ir

Computed at

2016-11-30 05:11:26

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: agm002909448).

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 agm002909448
data_agm002909448
_cell_length_a     3.97653
_cell_length_b     3.97653
_cell_length_c     6.51043
_cell_angle_alpha  72.21794
_cell_angle_beta   72.21794
_cell_angle_gamma  90.00000
_cell_volume       92.85141
_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
  As1 As 0.75000 0.25000 0.50000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.38813 0.38813 0.22375 1.00000
  Ir2 Ir 0.61187 0.61187 0.77625 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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