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Fe4Ir3Os2

Alexandria ALEX

Alex-ID: agm005666391 · Space group: C2/m (#12)

Basic Information

Formula
Fe4Ir3Os2
Alex-ID
agm005666391
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.50
ų
Cell a
3.7604
Å
Cell b
5.8696
Å
Cell c
6.9859
Å
α angle
113.92
°
β angle
74.36
°
γ angle
71.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe4Ir3Os2
Fe
4.00 · 44.4%
Ir
3.00 · 33.3%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-82.4504
eV
Raw total energy
-82.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.6802
Total magnetisation
7.3816
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

IrOs5 Fe4Ir FeIr

Computed at

2023-06-30 19:46:12.412700

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: agm005666391).

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 agm005666391
data_agm005666391
_cell_length_a     3.76038
_cell_length_b     5.86955
_cell_length_c     6.98594
_cell_angle_alpha  113.91578
_cell_angle_beta   74.36079
_cell_angle_gamma  71.33723
_cell_volume       118.50161
_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
  Fe1 Fe 0.88259 0.89594 0.34021 1.00000
  Fe2 Fe 0.11741 0.10406 0.65979 1.00000
  Fe3 Fe 0.66275 0.66870 0.00571 1.00000
  Fe4 Fe 0.33725 0.33130 0.99429 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.55869 0.55795 0.32593 1.00000
  Ir3 Ir 0.44131 0.44205 0.67407 1.00000
  Os1 Os 0.77898 0.78215 0.66028 1.00000
  Os2 Os 0.22102 0.21785 0.33972 1.00000
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