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InIrSe3

Alexandria ALEX

Alex-ID: agm002018259 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
InIrSe3
Alex-ID
agm002018259
Elements
3
Sites
30
Space group
R32 (#155)
Crystal system
trigonal
Volume
687.71
ų
Cell a
6.7389
Å
Cell b
6.7389
Å
Cell c
17.4860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrSe3
Ir
6.00 · 20.0%
Se
18.00 · 60.0%
In
6.00 · 20.0%

Energy & Stability

Energy above hull
0.0862
eV/atom
Formation energy
-0.3202
eV/atom
Corrected total energy
-142.2216
eV
Raw total energy
-142.2216
eV

Electronic Structure

Indirect band gap
0.4305
eV
Direct band gap
0.4305
eV
DOS at Fermi level
-0.0188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1124_spg148

Decomposition

In2Se3 IrSe2 Ir

Computed at

2021-11-15 07:39:19

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: agm002018259).

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 agm002018259
data_agm002018259
_cell_length_a     6.73895
_cell_length_b     6.73895
_cell_length_c     17.48602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       687.71041
_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 0.40038 1.00000
  Ir2 Ir 0.00000 0.00000 0.59962 1.00000
  Ir3 Ir 0.33333 0.66667 0.06704 1.00000
  Ir4 Ir 0.33333 0.66667 0.26629 1.00000
  Ir5 Ir 0.66667 0.33333 0.73371 1.00000
  Ir6 Ir 0.66667 0.33333 0.93296 1.00000
  Se1 Se 0.67124 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.67124 0.00000 1.00000
  Se3 Se 0.32876 0.32876 0.00000 1.00000
  Se4 Se 0.00457 0.66667 0.66667 1.00000
  Se5 Se 0.33333 0.33790 0.66667 1.00000
  Se6 Se 0.66210 0.99543 0.66667 1.00000
  Se7 Se 0.33790 0.33333 0.33333 1.00000
  Se8 Se 0.66667 0.00457 0.33333 1.00000
  Se9 Se 0.99543 0.66210 0.33333 1.00000
  Se10 Se 0.26946 0.00000 0.50000 1.00000
  Se11 Se 0.00000 0.26946 0.50000 1.00000
  Se12 Se 0.73054 0.73054 0.50000 1.00000
  Se13 Se 0.60279 0.66667 0.16667 1.00000
  Se14 Se 0.33333 0.93612 0.16667 1.00000
  Se15 Se 0.06388 0.39721 0.16667 1.00000
  Se16 Se 0.93612 0.33333 0.83333 1.00000
  Se17 Se 0.66667 0.60279 0.83333 1.00000
  Se18 Se 0.39721 0.06388 0.83333 1.00000
  In1 In 0.00000 0.00000 0.89900 1.00000
  In2 In 0.00000 0.00000 0.10100 1.00000
  In3 In 0.33333 0.66667 0.56567 1.00000
  In4 In 0.33333 0.66667 0.76767 1.00000
  In5 In 0.66667 0.33333 0.23233 1.00000
  In6 In 0.66667 0.33333 0.43433 1.00000
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