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FeOs2

Alexandria ALEX

Alex-ID: agm005458835 · Space group: I4_1/amd (#141)

Basic Information

Formula
FeOs2
Alex-ID
agm005458835
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
82.52
ų
Cell a
11.4889
Å
Cell b
11.4889
Å
Cell c
11.4889
Å
α angle
166.51
°
β angle
166.51
°
γ angle
19.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeOs2
Fe
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3825
eV/atom
Formation energy
0.3825
eV/atom
Corrected total energy
-59.5493
eV
Raw total energy
-59.5493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
7.0031
Total magnetisation
2.7482
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Os Fe

Computed at

2023-03-20 20:11:26.882047

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: agm005458835).

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 agm005458835
data_agm005458835
_cell_length_a     11.48892
_cell_length_b     11.48892
_cell_length_c     11.48892
_cell_angle_alpha  166.50979
_cell_angle_beta   166.50979
_cell_angle_gamma  19.12264
_cell_volume       82.51785
_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 0.75000 0.25000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.32583 0.82583 0.50000 1.00000
  Os2 Os 0.42417 0.42417 0.00000 1.00000
  Os3 Os 0.17417 0.67417 0.50000 1.00000
  Os4 Os 0.57583 0.57583 0.00000 1.00000
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