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Fe(Ir4Os)2

Alexandria ALEX

Alex-ID: agm005991196 · Space group: Immm (#71)

Basic Information

Formula
Fe(Ir4Os)2
Alex-ID
agm005991196
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
165.62
ų
Cell a
3.9342
Å
Cell b
7.2717
Å
Cell c
7.1137
Å
α angle
120.74
°
β angle
106.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(Ir4Os)2
Ir
8.00 · 72.7%
Os
2.00 · 18.2%
Fe
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2341
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-99.5624
eV
Raw total energy
-99.5624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.1968
Total magnetisation
2.4952
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

FeIr7 Ir8Os IrOs5

Computed at

2023-10-14 07:36:58.429348

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: agm005991196).

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 agm005991196
data_agm005991196
_cell_length_a     3.93421
_cell_length_b     7.27167
_cell_length_c     7.11369
_cell_angle_alpha  120.73770
_cell_angle_beta   106.05283
_cell_angle_gamma  90.00000
_cell_volume       165.62062
_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 0.65791 0.89311 0.31582 1.00000
  Ir2 Ir 0.34210 0.57729 0.68419 1.00000
  Ir3 Ir 0.15750 0.15750 0.31500 1.00000
  Ir4 Ir 1.00000 0.29623 0.99999 1.00000
  Ir5 Ir 0.84250 0.84250 0.68500 1.00000
  Ir6 Ir 0.65790 0.42271 0.31581 1.00000
  Ir7 Ir 0.34209 0.10689 0.68418 1.00000
  Ir8 Ir 0.00000 0.70377 0.00001 1.00000
  Os1 Os 0.18789 0.68789 0.37579 1.00000
  Os2 Os 0.81211 0.31211 0.62421 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
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