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Ir3Os2

Alexandria ALEX

Alex-ID: agm005505577 · Space group: Fdd2 (#43)

Basic Information

Formula
Ir3Os2
Alex-ID
agm005505577
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
147.12
ų
Cell a
8.1896
Å
Cell b
7.1944
Å
Cell c
5.1498
Å
α angle
81.30
°
β angle
60.27
°
γ angle
38.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ir3Os2
Ir
6.00 · 60.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2238
eV/atom
Formation energy
0.2113
eV/atom
Corrected total energy
-95.9722
eV
Raw total energy
-95.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
7.8153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Ir8Os IrOs5

Computed at

2023-03-20 12:15:37.581366

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: agm005505577).

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 agm005505577
data_agm005505577
_cell_length_a     8.18957
_cell_length_b     7.19439
_cell_length_c     5.14984
_cell_angle_alpha  81.29803
_cell_angle_beta   60.26960
_cell_angle_gamma  38.43238
_cell_volume       147.12027
_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 0.33810 0.46134 0.72347 1.00000
  Ir2 Ir 0.47709 0.72347 0.46134 1.00000
  Ir3 Ir 0.78866 0.91190 0.77291 1.00000
  Ir4 Ir 0.52653 0.77291 0.91190 1.00000
  Ir5 Ir 0.92094 0.07906 0.07906 1.00000
  Ir6 Ir 0.17094 0.32906 0.32906 1.00000
  Os1 Os 0.35687 0.55243 0.18371 1.00000
  Os2 Os 0.90700 0.18371 0.55243 1.00000
  Os3 Os 0.69757 0.89313 0.34300 1.00000
  Os4 Os 0.06629 0.34300 0.89313 1.00000
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