Navigation

HEAS Data Platform · Materials Science Database

Ir2Se

Alexandria ALEX

Alex-ID: agm005483913 · Space group: Cm (#8)

Basic Information

Formula
Ir2Se
Alex-ID
agm005483913
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
100.35
ų
Cell a
5.8529
Å
Cell b
5.8529
Å
Cell c
6.8223
Å
α angle
67.98
°
β angle
67.98
°
γ angle
27.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir2Se
Ir
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5707
eV/atom
Formation energy
0.4045
eV/atom
Corrected total energy
-39.9979
eV
Raw total energy
-39.9979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1127
eV
DOS at Fermi level
4.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_317_spg8

Decomposition

IrSe2 Ir

Computed at

2023-03-21 21:53:27.276286

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: agm005483913).

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 agm005483913
data_agm005483913
_cell_length_a     5.85289
_cell_length_b     5.85289
_cell_length_c     6.82230
_cell_angle_alpha  67.98140
_cell_angle_beta   67.98140
_cell_angle_gamma  27.74170
_cell_volume       100.34839
_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 0.99463 0.99463 0.93012 1.00000
  Ir2 Ir 0.67623 0.67623 0.63600 1.00000
  Ir3 Ir 0.37352 0.37352 0.31159 1.00000
  Ir4 Ir 0.34316 0.34316 0.74320 1.00000
  Se1 Se 0.01715 0.01715 0.45032 1.00000
  Se2 Se 0.76198 0.76198 0.09543 1.00000
Get direct link