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IrI3

Alexandria ALEX

Alex-ID: agm002374485 · Space group: R-3 (#148)

Basic Information

Formula
IrI3
Alex-ID
agm002374485
Elements
2
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
303.82
ų
Cell a
6.9396
Å
Cell b
6.9398
Å
Cell c
8.3140
Å
α angle
65.33
°
β angle
65.33
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrI3
I
6.00 · 75.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.1241
eV/atom
Corrected total energy
-28.0157
eV
Raw total energy
-28.0157
eV

Electronic Structure

Indirect band gap
1.3655
eV
Direct band gap
1.4453
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_32_spg2

Decomposition

IrI3

Computed at

2019-06-11 01:50:46

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: agm002374485).

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 agm002374485
data_agm002374485
_cell_length_a     6.93958
_cell_length_b     6.93982
_cell_length_c     8.31396
_cell_angle_alpha  65.33165
_cell_angle_beta   65.32801
_cell_angle_gamma  59.99800
_cell_volume       303.81597
_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
  I1 I 0.92580 0.56806 0.29451 1.00000
  I2 I 0.43192 0.78838 0.70550 1.00000
  I3 I 0.78832 0.07422 0.70548 1.00000
  I4 I 0.07420 0.43194 0.70549 1.00000
  I5 I 0.21168 0.92578 0.29452 1.00000
  I6 I 0.56808 0.21162 0.29450 1.00000
  Ir1 Ir 0.16651 0.16653 0.50044 1.00000
  Ir2 Ir 0.83349 0.83347 0.49956 1.00000
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