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H8Os3Au2

Alexandria ALEX

Alex-ID: agm006362115 · Space group: C2/m (#12)

Basic Information

Formula
H8Os3Au2
Alex-ID
agm006362115
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.90
ų
Cell a
5.8943
Å
Cell b
5.8943
Å
Cell c
4.8397
Å
α angle
113.20
°
β angle
113.20
°
γ angle
56.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Os3Au2
H
8.00 · 61.5%
Os
3.00 · 23.1%
Au
2.00 · 15.4%

Energy & Stability

Energy above hull
0.3029
eV/atom
Formation energy
0.2826
eV/atom
Corrected total energy
-62.4881
eV
Raw total energy
-62.4881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0915
eV
DOS at Fermi level
3.7926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_152_spg12

Decomposition

Au Os H6Au

Computed at

2024-02-25 01:41:41

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: agm006362115).

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 agm006362115
data_agm006362115
_cell_length_a     5.89428
_cell_length_b     5.89428
_cell_length_c     4.83970
_cell_angle_alpha  113.20219
_cell_angle_beta   113.20219
_cell_angle_gamma  56.11520
_cell_volume       124.90313
_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
  H1 H 0.58808 0.58808 0.93841 1.00000
  H2 H 0.41192 0.41192 0.06159 1.00000
  H3 H 0.13090 0.13090 0.10454 1.00000
  H4 H 0.86910 0.86910 0.89546 1.00000
  H5 H 0.16423 0.66835 0.25754 1.00000
  H6 H 0.66835 0.16423 0.25754 1.00000
  H7 H 0.33165 0.83577 0.74246 1.00000
  H8 H 0.83577 0.33165 0.74246 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.75825 0.24175 0.00000 1.00000
  Os3 Os 0.24175 0.75825 0.00000 1.00000
  Au1 Au 0.27291 0.27291 0.54827 1.00000
  Au2 Au 0.72709 0.72709 0.45173 1.00000
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