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Ir4OsSe

Alexandria ALEX

Alex-ID: agm005484097 · Space group: F-43m (#216)

Basic Information

Formula
Ir4OsSe
Alex-ID
agm005484097
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
97.95
ų
Cell a
5.1742
Å
Cell b
5.1742
Å
Cell c
5.1742
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4OsSe
Ir
4.00 · 66.7%
Os
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
1.1168
eV/atom
Formation energy
1.0254
eV/atom
Corrected total energy
-44.0120
eV
Raw total energy
-44.0120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9651
Total magnetisation
1.4345
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ir8Os IrOs5 IrSe2

Computed at

2023-03-21 22:03:28.578802

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: agm005484097).

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 agm005484097
data_agm005484097
_cell_length_a     5.17418
_cell_length_b     5.17418
_cell_length_c     5.17418
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       97.95126
_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 0.62455 0.62455 0.12634 1.00000
  Ir2 Ir 0.62455 0.12634 0.62455 1.00000
  Ir3 Ir 0.62455 0.62455 0.62455 1.00000
  Ir4 Ir 0.12634 0.62455 0.62455 1.00000
  Os1 Os 0.25000 0.25000 0.25000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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