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YOs3

Alexandria ALEX

Alex-ID: agm005489289 · Space group: I4/mmm (#139)

Basic Information

Formula
YOs3
Alex-ID
agm005489289
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
134.83
ų
Cell a
8.7610
Å
Cell b
8.7610
Å
Cell c
8.7610
Å
α angle
153.38
°
β angle
153.38
°
γ angle
38.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YOs3
Y
2.00 · 25.0%
Os
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6634
eV/atom
Formation energy
0.4406
eV/atom
Corrected total energy
-76.7795
eV
Raw total energy
-76.7795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.4755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_968_spg139

Decomposition

YOs2 Os

Computed at

2023-03-19 05:03:42.846411

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: agm005489289).

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 agm005489289
data_agm005489289
_cell_length_a     8.76097
_cell_length_b     8.76097
_cell_length_c     8.76097
_cell_angle_alpha  153.37634
_cell_angle_beta   153.37634
_cell_angle_gamma  38.00673
_cell_volume       134.82786
_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 0.38039 0.38039 0.00000 1.00000
  Y2 Y 0.61961 0.61961 0.00000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.75000 0.25000 0.50000 1.00000
  Os4 Os 0.25000 0.75000 0.50000 1.00000
  Os5 Os 0.13793 0.13793 0.00000 1.00000
  Os6 Os 0.86207 0.86207 0.00000 1.00000
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