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YFe2Os

Alexandria ALEX

Alex-ID: agm002829301 · Space group: I-42d (#122)

Basic Information

Formula
YFe2Os
Alex-ID
agm002829301
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.14
ų
Cell a
4.3483
Å
Cell b
4.3483
Å
Cell c
8.9107
Å
α angle
75.88
°
β angle
75.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe2Os
Y
2.00 · 25.0%
Os
2.00 · 25.0%
Fe
4.00 · 50.0%

Energy & Stability

Energy above hull
0.7442
eV/atom
Formation energy
0.5747
eV/atom
Corrected total energy
-64.6389
eV
Raw total energy
-64.6388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0494
Total magnetisation
7.3648
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

YFeOs Fe

Computed at

2017-01-21 15:44:25

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: agm002829301).

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 agm002829301
data_agm002829301
_cell_length_a     4.34835
_cell_length_b     4.34835
_cell_length_c     8.91074
_cell_angle_alpha  75.87756
_cell_angle_beta   75.87756
_cell_angle_gamma  90.00000
_cell_volume       158.13703
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.81476 0.12500 0.25000 1.00000
  Fe2 Fe 0.93524 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.18524 0.75000 1.00000
  Fe4 Fe 0.87500 0.06476 0.75000 1.00000
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