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InIrSe3

Alexandria ALEX

Alex-ID: agm002018243 · Space group: P1 (#1)

Basic Information

Formula
InIrSe3
Alex-ID
agm002018243
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.50
ų
Cell a
6.3482
Å
Cell b
6.7401
Å
Cell c
6.9525
Å
α angle
117.89
°
β angle
101.13
°
γ angle
106.17
°

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
0.1377
eV/atom
Formation energy
-0.2687
eV/atom
Corrected total energy
-46.8917
eV
Raw total energy
-46.8917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1446
eV
DOS at Fermi level
1.9052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_717_spg2

Decomposition

In2Se3 IrSe2 Ir

Computed at

2021-11-13 05:46:45.811865

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: agm002018243).

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 agm002018243
data_agm002018243
_cell_length_a     6.34817
_cell_length_b     6.74015
_cell_length_c     6.95255
_cell_angle_alpha  117.88677
_cell_angle_beta   101.13094
_cell_angle_gamma  106.17162
_cell_volume       233.49966
_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 0.98237 0.26976 0.27783 1.00000
  In2 In 0.17737 0.04339 0.71100 1.00000
  Ir1 Ir 0.46692 0.50078 0.49774 1.00000
  Ir2 Ir 0.15676 0.69802 0.03477 1.00000
  Se1 Se 0.43228 0.13222 0.13376 1.00000
  Se2 Se 0.88518 0.83264 0.22760 1.00000
  Se3 Se 0.89623 0.26446 0.88477 1.00000
  Se4 Se 0.43620 0.56695 0.85600 1.00000
  Se5 Se 0.89402 0.59150 0.63957 1.00000
  Se6 Se 0.40364 0.79381 0.41784 1.00000
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