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Y3Os2

Alexandria ALEX

Alex-ID: agm005508385 · Space group: Fddd (#70)

Basic Information

Formula
Y3Os2
Alex-ID
agm005508385
Elements
2
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
217.40
ų
Cell a
8.9010
Å
Cell b
7.8468
Å
Cell c
5.8887
Å
α angle
79.39
°
β angle
60.05
°
γ angle
40.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Os2
Y
6.00 · 60.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4132
eV/atom
Formation energy
0.1503
eV/atom
Corrected total energy
-82.1947
eV
Raw total energy
-82.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.4945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Y5Os2 YOs2

Computed at

2023-03-20 13:24:59.882673

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: agm005508385).

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 agm005508385
data_agm005508385
_cell_length_a     8.90095
_cell_length_b     7.84675
_cell_length_c     5.88866
_cell_angle_alpha  79.38661
_cell_angle_beta   60.05234
_cell_angle_gamma  40.56105
_cell_volume       217.40067
_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 0.38834 0.38834 0.61166 1.00000
  Y2 Y 0.61166 0.61166 0.38834 1.00000
  Y3 Y 0.86166 0.86166 0.63834 1.00000
  Y4 Y 0.63834 0.63834 0.86166 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.25000 0.25000 0.25000 1.00000
  Os1 Os 0.45158 0.45158 0.04842 1.00000
  Os2 Os 0.04842 0.04842 0.45158 1.00000
  Os3 Os 0.79842 0.79842 0.20158 1.00000
  Os4 Os 0.20158 0.20158 0.79842 1.00000
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