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FeOs4

Alexandria ALEX

Alex-ID: agm005545447 · Space group: P2/c (#13)

Basic Information

Formula
FeOs4
Alex-ID
agm005545447
Elements
2
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
156.39
ų
Cell a
5.4379
Å
Cell b
4.7250
Å
Cell c
6.2739
Å
α angle
104.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeOs4
Fe
2.00 · 20.0%
Os
8.00 · 80.0%

Energy & Stability

Energy above hull
0.5384
eV/atom
Formation energy
0.5384
eV/atom
Corrected total energy
-101.3790
eV
Raw total energy
-101.3790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.3465
Total magnetisation
4.5646
μB

Additional Information

Prototype ID

AB4_12_spg13

Decomposition

Os Fe

Computed at

2023-05-28 23:57:30.358310

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: agm005545447).

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 agm005545447
data_agm005545447
_cell_length_a     5.43791
_cell_length_b     4.72498
_cell_length_c     6.27389
_cell_angle_alpha  104.03924
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.38641
_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 0.63208 0.25000 0.50000 1.00000
  Fe2 Fe 0.36792 0.75000 0.50000 1.00000
  Os1 Os 0.37027 0.52638 0.83024 1.00000
  Os2 Os 0.37027 0.97362 0.16976 1.00000
  Os3 Os 0.11711 0.02909 0.82219 1.00000
  Os4 Os 0.11711 0.47091 0.17781 1.00000
  Os5 Os 0.88289 0.97091 0.17781 1.00000
  Os6 Os 0.88289 0.52909 0.82219 1.00000
  Os7 Os 0.62973 0.02638 0.83024 1.00000
  Os8 Os 0.62973 0.47362 0.16976 1.00000
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