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Y3Os5

Alexandria ALEX

Alex-ID: agm005492341 · Space group: Cmmm (#65)

Basic Information

Formula
Y3Os5
Alex-ID
agm005492341
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
146.54
ų
Cell a
5.7799
Å
Cell b
5.7799
Å
Cell c
4.6166
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Os5
Y
3.00 · 37.5%
Os
5.00 · 62.5%

Energy & Stability

Energy above hull
0.5231
eV/atom
Formation energy
0.2314
eV/atom
Corrected total energy
-73.6869
eV
Raw total energy
-73.6869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.3921
Total magnetisation
0.8036
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Y5Os2 YOs2

Computed at

2023-03-19 04:56:10.895050

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: agm005492341).

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 agm005492341
data_agm005492341
_cell_length_a     5.77995
_cell_length_b     5.77995
_cell_length_c     4.61663
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.17505
_cell_volume       146.53644
_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 0.74520 0.25480 0.50000 1.00000
  Y3 Y 0.25480 0.74520 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.00000 1.00000
  Os4 Os 0.78369 0.78369 0.50000 1.00000
  Os5 Os 0.21631 0.21631 0.50000 1.00000
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