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IrSe3

Alexandria ALEX

Alex-ID: agm005491304 · Space group: I4/mmm (#139)

Basic Information

Formula
IrSe3
Alex-ID
agm005491304
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
159.65
ų
Cell a
7.3013
Å
Cell b
7.3013
Å
Cell c
7.3013
Å
α angle
139.96
°
β angle
139.96
°
γ angle
57.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
IrSe3
Ir
2.00 · 25.0%
Se
6.00 · 75.0%

Energy & Stability

Energy above hull
0.9336
eV/atom
Formation energy
0.6704
eV/atom
Corrected total energy
-33.3025
eV
Raw total energy
-33.3025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1051_spg139

Decomposition

Ir3Se8 Se

Computed at

2023-03-19 04:02:29.178532

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: agm005491304).

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 agm005491304
data_agm005491304
_cell_length_a     7.30129
_cell_length_b     7.30129
_cell_length_c     7.30129
_cell_angle_alpha  139.96154
_cell_angle_beta   139.96154
_cell_angle_gamma  57.91170
_cell_volume       159.64957
_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 0.60322 0.60322 0.00000 1.00000
  Ir2 Ir 0.39678 0.39678 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75000 0.25000 0.50000 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.80795 0.80795 0.00000 1.00000
  Se6 Se 0.19205 0.19205 0.00000 1.00000
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