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Y4OsAu

Alexandria ALEX

Alex-ID: agm005803973 · Space group: C2/c (#15)

Basic Information

Formula
Y4OsAu
Alex-ID
agm005803973
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
317.91
ų
Cell a
6.2613
Å
Cell b
7.5383
Å
Cell c
7.5383
Å
α angle
112.57
°
β angle
98.06
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4OsAu
Y
8.00 · 66.7%
Os
2.00 · 16.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.4478
eV/atom
Corrected total energy
-86.0927
eV
Raw total energy
-86.0927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
11.4687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Y5OsAu2 Y3Os

Computed at

2023-07-31 15:03:40.817309

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: agm005803973).

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 agm005803973
data_agm005803973
_cell_length_a     6.26134
_cell_length_b     7.53829
_cell_length_c     7.53829
_cell_angle_alpha  112.56959
_cell_angle_beta   98.05660
_cell_angle_gamma  98.05658
_cell_volume       317.90970
_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 0.92125 0.63057 0.78110 1.00000
  Y2 Y 0.03608 0.92979 0.27616 1.00000
  Y3 Y 0.57875 0.21890 0.36943 1.00000
  Y4 Y 0.46392 0.72384 0.07021 1.00000
  Y5 Y 0.53608 0.27616 0.92979 1.00000
  Y6 Y 0.42125 0.78110 0.63057 1.00000
  Y7 Y 0.96392 0.07021 0.72384 1.00000
  Y8 Y 0.07875 0.36943 0.21890 1.00000
  Os1 Os 0.25000 0.99895 0.00105 1.00000
  Os2 Os 0.75000 0.00105 0.99895 1.00000
  Au1 Au 0.75000 0.62880 0.37120 1.00000
  Au2 Au 0.25000 0.37120 0.62880 1.00000
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