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Ir4Os3

Alexandria ALEX

Alex-ID: agm005487065 · Space group: P6/mmm (#191)

Basic Information

Formula
Ir4Os3
Alex-ID
agm005487065
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
107.03
ų
Cell a
5.0430
Å
Cell b
5.0430
Å
Cell c
4.8594
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir4Os3
Ir
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.6118
eV/atom
Formation energy
0.5991
eV/atom
Corrected total energy
-64.9398
eV
Raw total energy
-64.9398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0279
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4_20_spg191

Decomposition

Ir8Os IrOs5

Computed at

2023-03-18 00:36:41.389009

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: agm005487065).

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 agm005487065
data_agm005487065
_cell_length_a     5.04301
_cell_length_b     5.04301
_cell_length_c     4.85944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.02769
_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 0.25637 1.00000
  Ir2 Ir 0.00000 0.00000 0.74363 1.00000
  Ir3 Ir 0.66667 0.33333 0.50000 1.00000
  Ir4 Ir 0.33333 0.66667 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.50000 0.00000 0.00000 1.00000
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