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In2(IrSe)3

Alexandria ALEX

Alex-ID: agm010066450 · Space group: Cmcm (#63)

Basic Information

Formula
In2(IrSe)3
Alex-ID
agm010066450
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
345.08
ų
Cell a
9.7680
Å
Cell b
9.7680
Å
Cell c
10.3462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2(IrSe)3
In
4.00 · 25.0%
Ir
6.00 · 37.5%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.3554
eV/atom
Formation energy
0.0343
eV/atom
Corrected total energy
-84.6396
eV
Raw total energy
-84.6396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_192_spg2

Decomposition

In2Se3 Ir

Computed at

2024-04-06 15:01:40

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: agm010066450).

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 agm010066450
data_agm010066450
_cell_length_a     9.76801
_cell_length_b     9.76801
_cell_length_c     10.34622
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.53932
_cell_volume       345.08088
_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 0.24039 0.75961 0.11701 1.00000
  In2 In 0.75961 0.24039 0.61701 1.00000
  In3 In 0.24039 0.75961 0.38299 1.00000
  In4 In 0.75961 0.24039 0.88299 1.00000
  Ir1 Ir 0.36237 0.63763 0.53361 1.00000
  Ir2 Ir 0.63763 0.36237 0.03361 1.00000
  Ir3 Ir 0.36237 0.63763 0.96639 1.00000
  Ir4 Ir 0.63763 0.36237 0.46639 1.00000
  Ir5 Ir 0.63220 0.36780 0.75000 1.00000
  Ir6 Ir 0.36780 0.63220 0.25000 1.00000
  Se1 Se 0.07731 0.92269 0.59516 1.00000
  Se2 Se 0.92269 0.07731 0.09516 1.00000
  Se3 Se 0.07731 0.92269 0.90484 1.00000
  Se4 Se 0.92269 0.07731 0.40484 1.00000
  Se5 Se 0.41154 0.58846 0.75000 1.00000
  Se6 Se 0.58846 0.41154 0.25000 1.00000
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