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Fe2Os

Alexandria ALEX

Alex-ID: agm005444430 · Space group: Fd-3m (#227)

Basic Information

Formula
Fe2Os
Alex-ID
agm005444430
Elements
2
Sites
6
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
71.29
ų
Cell a
4.6542
Å
Cell b
4.6542
Å
Cell c
4.6542
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
0.1202
eV/atom
Corrected total energy
-55.5891
eV
Raw total energy
-55.5891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0331
Total magnetisation
5.8108
μB

Additional Information

Prototype ID

AB2_1_spg227

Decomposition

Os Fe

Computed at

2023-03-20 18:08:46.378888

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: agm005444430).

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 agm005444430
data_agm005444430
_cell_length_a     4.65417
_cell_length_b     4.65417
_cell_length_c     4.65417
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       71.28736
_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 0.62500 0.62500 0.12500 1.00000
  Fe2 Fe 0.62500 0.62500 0.62500 1.00000
  Fe3 Fe 0.12500 0.62500 0.62500 1.00000
  Fe4 Fe 0.62500 0.12500 0.62500 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.25000 0.25000 0.25000 1.00000
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