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Os5Au3

Alexandria ALEX

Alex-ID: agm007935807 · Space group: C2/c (#15)

Basic Information

Formula
Os5Au3
Alex-ID
agm007935807
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.80
ų
Cell a
7.2450
Å
Cell b
7.2450
Å
Cell c
5.3469
Å
α angle
70.64
°
β angle
70.64
°
γ angle
84.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Os5Au3
Os
10.00 · 62.5%
Au
6.00 · 37.5%

Energy & Stability

Energy above hull
0.5758
eV/atom
Formation energy
0.5758
eV/atom
Corrected total energy
-122.7486
eV
Raw total energy
-122.7486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
15.3881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_28_spg42

Decomposition

Au Os

Computed at

2024-06-24 11:50:25.450971

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: agm007935807).

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 agm007935807
data_agm007935807
_cell_length_a     7.24497
_cell_length_b     7.24497
_cell_length_c     5.34694
_cell_angle_alpha  70.63850
_cell_angle_beta   70.63850
_cell_angle_gamma  84.16511
_cell_volume       249.80092
_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 0.91064 0.34358 0.02556 1.00000
  Os2 Os 0.30031 0.21509 0.71515 1.00000
  Os3 Os 0.54650 0.45350 0.25000 1.00000
  Os4 Os 0.78491 0.69969 0.78485 1.00000
  Os5 Os 0.65642 0.08936 0.47444 1.00000
  Os6 Os 0.34358 0.91064 0.52556 1.00000
  Os7 Os 0.21509 0.30031 0.21515 1.00000
  Os8 Os 0.45350 0.54650 0.75000 1.00000
  Os9 Os 0.69969 0.78491 0.28485 1.00000
  Os10 Os 0.08936 0.65642 0.97444 1.00000
  Au1 Au 0.41977 0.83462 0.00649 1.00000
  Au2 Au 0.03857 0.96143 0.25000 1.00000
  Au3 Au 0.16538 0.58023 0.49351 1.00000
  Au4 Au 0.83462 0.41977 0.50649 1.00000
  Au5 Au 0.96143 0.03857 0.75000 1.00000
  Au6 Au 0.58023 0.16538 0.99351 1.00000
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