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OsAu3

Alexandria ALEX

Alex-ID: agm005489049 · Space group: Pmmn (#59)

Basic Information

Formula
OsAu3
Alex-ID
agm005489049
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
138.06
ų
Cell a
4.7567
Å
Cell b
4.8935
Å
Cell c
5.9311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
OsAu3
Os
2.00 · 25.0%
Au
6.00 · 75.0%

Energy & Stability

Energy above hull
0.6658
eV/atom
Formation energy
0.6658
eV/atom
Corrected total energy
-36.7975
eV
Raw total energy
-36.7975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.8860
Total magnetisation
3.9288
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Au Os

Computed at

2023-03-19 02:59:37.239702

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: agm005489049).

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 agm005489049
data_agm005489049
_cell_length_a     4.75666
_cell_length_b     4.89354
_cell_length_c     5.93113
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.05841
_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
  Os1 Os 0.00000 0.32188 0.00000 1.00000
  Os2 Os 0.50000 0.67812 0.50000 1.00000
  Au1 Au 0.50000 0.65622 0.00000 1.00000
  Au2 Au 0.00000 0.82827 0.24816 1.00000
  Au3 Au 0.50000 0.17173 0.25184 1.00000
  Au4 Au 0.00000 0.34378 0.50000 1.00000
  Au5 Au 0.00000 0.82827 0.75184 1.00000
  Au6 Au 0.50000 0.17173 0.74816 1.00000
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