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Fe2Os

Alexandria ALEX

Alex-ID: agm005444432 · Space group: I4/mcm (#140)

Basic Information

Formula
Fe2Os
Alex-ID
agm005444432
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
80.90
ų
Cell a
4.7419
Å
Cell b
4.7419
Å
Cell c
4.7419
Å
α angle
105.68
°
β angle
105.68
°
γ angle
117.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2Os
Fe
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4963
eV/atom
Formation energy
0.4963
eV/atom
Corrected total energy
-53.3323
eV
Raw total energy
-53.3323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.1976
Total magnetisation
6.7039
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Os Fe

Computed at

2023-03-20 18:15:46.861289

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: agm005444432).

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 agm005444432
data_agm005444432
_cell_length_a     4.74188
_cell_length_b     4.74188
_cell_length_c     4.74188
_cell_angle_alpha  105.67523
_cell_angle_beta   105.67523
_cell_angle_gamma  117.36334
_cell_volume       80.89551
_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 0.63832 0.86168 0.50000 1.00000
  Fe2 Fe 0.36168 0.13832 0.50000 1.00000
  Fe3 Fe 0.86168 0.36168 0.22335 1.00000
  Fe4 Fe 0.13832 0.63832 0.77665 1.00000
  Os1 Os 0.25000 0.25000 0.00000 1.00000
  Os2 Os 0.75000 0.75000 0.00000 1.00000
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