Navigation

HEAS Data Platform · Materials Science Database

Ir4Se3

Alexandria ALEX

Alex-ID: agm005485900 · Space group: P6/mmm (#191)

Basic Information

Formula
Ir4Se3
Alex-ID
agm005485900
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
116.95
ų
Cell a
5.0933
Å
Cell b
5.0933
Å
Cell c
5.2055
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Se3
Ir
4.00 · 57.1%
Se
3.00 · 42.9%

Energy & Stability

Energy above hull
1.5264
eV/atom
Formation energy
1.3128
eV/atom
Corrected total energy
-36.7262
eV
Raw total energy
-36.7262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

IrSe2 Ir

Computed at

2023-03-18 01:56:24.381319

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: agm005485900).

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 agm005485900
data_agm005485900
_cell_length_a     5.09327
_cell_length_b     5.09327
_cell_length_c     5.20547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.94561
_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 0.00000 0.00000 0.26419 1.00000
  Ir2 Ir 0.00000 0.00000 0.73581 1.00000
  Ir3 Ir 0.66667 0.33333 0.50000 1.00000
  Ir4 Ir 0.33333 0.66667 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 0.00000 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
Get direct link