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Fe5Os4

Alexandria ALEX

Alex-ID: agm005505073 · Space group: I4/mmm (#139)

Basic Information

Formula
Fe5Os4
Alex-ID
agm005505073
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.36
ų
Cell a
5.8058
Å
Cell b
5.8058
Å
Cell c
5.8058
Å
α angle
96.01
°
β angle
96.01
°
γ angle
142.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe5Os4
Fe
5.00 · 55.6%
Os
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
0.1340
eV/atom
Corrected total energy
-86.0264
eV
Raw total energy
-86.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5519
Total magnetisation
5.0311
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Os Fe

Computed at

2023-03-19 13:06:53.458164

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: agm005505073).

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 agm005505073
data_agm005505073
_cell_length_a     5.80576
_cell_length_b     5.80576
_cell_length_c     5.80576
_cell_angle_alpha  96.00620
_cell_angle_beta   96.00620
_cell_angle_gamma  142.25359
_cell_volume       113.35698
_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 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.66247 0.33753 0.00000 1.00000
  Fe3 Fe 0.33753 0.66247 0.00000 1.00000
  Fe4 Fe 0.33753 0.33753 0.67506 1.00000
  Fe5 Fe 0.66247 0.66247 0.32494 1.00000
  Os1 Os 0.67331 0.00000 0.67331 1.00000
  Os2 Os 0.32669 0.00000 0.32669 1.00000
  Os3 Os 0.00000 0.32669 0.32669 1.00000
  Os4 Os 0.00000 0.67331 0.67331 1.00000
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