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InIrSe3

Alexandria ALEX

Alex-ID: agm002018239 · Space group: P1 (#1)

Basic Information

Formula
InIrSe3
Alex-ID
agm002018239
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.62
ų
Cell a
6.2527
Å
Cell b
6.5254
Å
Cell c
6.6316
Å
α angle
84.65
°
β angle
75.46
°
γ angle
62.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InIrSe3
In
2.00 · 20.0%
Ir
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1935
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-46.3343
eV
Raw total energy
-46.3343
eV

Electronic Structure

Indirect band gap
0.2945
eV
Direct band gap
0.4266
eV
DOS at Fermi level
0.8811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4359_spg1

Decomposition

In2Se3 IrSe2 Ir

Computed at

2021-11-13 05:52:53.665220

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: agm002018239).

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 agm002018239
data_agm002018239
_cell_length_a     6.25272
_cell_length_b     6.52544
_cell_length_c     6.63161
_cell_angle_alpha  84.65348
_cell_angle_beta   75.45674
_cell_angle_gamma  62.21125
_cell_volume       231.61568
_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
  In1 In 0.73471 0.16478 0.01145 1.00000
  In2 In 0.26512 0.52281 0.79021 1.00000
  Ir1 Ir 0.55859 0.65844 0.95081 1.00000
  Ir2 Ir 0.78747 0.87672 0.34634 1.00000
  Se1 Se 0.25843 0.72269 0.29371 1.00000
  Se2 Se 0.71133 0.20046 0.57744 1.00000
  Se3 Se 0.34618 0.02591 0.42592 1.00000
  Se4 Se 0.90375 0.51870 0.13562 1.00000
  Se5 Se 0.24869 0.98874 0.82092 1.00000
  Se6 Se 0.87924 0.58978 0.63494 1.00000
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