Navigation

HEAS Data Platform · Materials Science Database

Y(OsAu)2

Alexandria ALEX

Alex-ID: agm005407073 · Space group: I4/mmm (#139)

Basic Information

Formula
Y(OsAu)2
Alex-ID
agm005407073
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.97
ų
Cell a
7.3263
Å
Cell b
7.3263
Å
Cell c
7.3263
Å
α angle
150.36
°
β angle
150.36
°
γ angle
42.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(OsAu)2
Y
1.00 · 20.0%
Os
2.00 · 40.0%
Au
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6780
eV/atom
Formation energy
0.1634
eV/atom
Corrected total energy
-34.6602
eV
Raw total energy
-34.6602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6021
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

YAu2 Os

Computed at

2023-03-17 21:58:13.459606

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: agm005407073).

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 agm005407073
data_agm005407073
_cell_length_a     7.32634
_cell_length_b     7.32634
_cell_length_c     7.32634
_cell_angle_alpha  150.35572
_cell_angle_beta   150.35572
_cell_angle_gamma  42.41950
_cell_volume       95.96810
_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 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.25000 0.75000 0.50000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.59984 0.59984 0.00000 1.00000
  Au2 Au 0.40016 0.40016 0.00000 1.00000
Get direct link