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InIrSe3

Alexandria ALEX

Alex-ID: agm002018241 · Space group: P1 (#1)

Basic Information

Formula
InIrSe3
Alex-ID
agm002018241
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
233.43
ų
Cell a
6.5316
Å
Cell b
6.7149
Å
Cell c
6.8949
Å
α angle
63.56
°
β angle
66.15
°
γ angle
63.02
°

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
0.1618
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-46.6509
eV
Raw total energy
-46.6509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0374
eV
DOS at Fermi level
4.4232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4361_spg1

Decomposition

In2Se3 IrSe2 Ir

Computed at

2021-11-13 05:47:45.032682

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: agm002018241).

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 agm002018241
data_agm002018241
_cell_length_a     6.53158
_cell_length_b     6.71492
_cell_length_c     6.89486
_cell_angle_alpha  63.56212
_cell_angle_beta   66.15345
_cell_angle_gamma  63.02269
_cell_volume       233.42721
_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 0.17086 0.79072 0.69497 1.00000
  In2 In 0.81619 0.51679 0.29128 1.00000
  Ir1 Ir 0.22140 0.22272 0.47028 1.00000
  Ir2 Ir 0.54743 0.16576 0.96122 1.00000
  Se1 Se 0.90295 0.28308 0.79498 1.00000
  Se2 Se 0.72897 0.78624 0.88104 1.00000
  Se3 Se 0.15795 0.08416 0.20737 1.00000
  Se4 Se 0.34127 0.52824 0.08984 1.00000
  Se5 Se 0.65085 0.97291 0.32938 1.00000
  Se6 Se 0.42470 0.38033 0.59876 1.00000
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