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Fe3Os

Alexandria ALEX

Alex-ID: agm005498849 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe3Os
Alex-ID
agm005498849
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.76
ų
Cell a
7.7565
Å
Cell b
7.7565
Å
Cell c
7.7565
Å
α angle
153.35
°
β angle
153.35
°
γ angle
38.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe3Os
Fe
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1083
eV/atom
Formation energy
0.1083
eV/atom
Corrected total energy
-72.3693
eV
Raw total energy
-72.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2908
Total magnetisation
-0.8886
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Os Fe

Computed at

2023-03-18 21:36:44.286200

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: agm005498849).

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 agm005498849
data_agm005498849
_cell_length_a     7.75648
_cell_length_b     7.75648
_cell_length_c     7.75648
_cell_angle_alpha  153.34709
_cell_angle_beta   153.34709
_cell_angle_gamma  38.04929
_cell_volume       93.75590
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Fe3 Fe 0.75000 0.25000 0.50000 1.00000
  Fe4 Fe 0.25000 0.75000 0.50000 1.00000
  Fe5 Fe 0.12467 0.12467 0.00000 1.00000
  Fe6 Fe 0.87533 0.87533 0.00000 1.00000
  Os1 Os 0.37243 0.37243 0.00000 1.00000
  Os2 Os 0.62757 0.62757 0.00000 1.00000
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