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H8Os3Au2S

Alexandria ALEX

Alex-ID: agm006813402 · Space group: C2 (#5)

Basic Information

Formula
H8Os3Au2S
Alex-ID
agm006813402
Elements
4
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
167.41
ų
Cell a
5.2426
Å
Cell b
5.2426
Å
Cell c
7.4825
Å
α angle
89.56
°
β angle
89.56
°
γ angle
54.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Os3Au2S
H
8.00 · 57.1%
Os
3.00 · 21.4%
Au
2.00 · 14.3%
S
1.00 · 7.1%

Energy & Stability

Energy above hull
0.4190
eV/atom
Formation energy
0.2968
eV/atom
Corrected total energy
-66.1335
eV
Raw total energy
-65.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
7.3073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_187_spg160

Decomposition

H3S H6Au Au Os

Computed at

2024-03-06 00:14:42.199043

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: agm006813402).

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 agm006813402
data_agm006813402
_cell_length_a     5.24257
_cell_length_b     5.24257
_cell_length_c     7.48246
_cell_angle_alpha  89.55595
_cell_angle_beta   89.55595
_cell_angle_gamma  54.49598
_cell_volume       167.40940
_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 0.33724 0.43781 0.81475 1.00000
  H2 H 0.56219 0.66276 0.18525 1.00000
  H3 H 0.67177 0.19592 0.17283 1.00000
  H4 H 0.19337 0.12798 0.16975 1.00000
  H5 H 0.11198 0.68409 0.06389 1.00000
  H6 H 0.80408 0.32823 0.82717 1.00000
  H7 H 0.87202 0.80663 0.83025 1.00000
  H8 H 0.31591 0.88802 0.93611 1.00000
  Os1 Os 0.52286 0.98944 0.06261 1.00000
  Os2 Os 0.53186 0.46814 0.00000 1.00000
  Os3 Os 0.01056 0.47714 0.93739 1.00000
  Au1 Au 0.73442 0.90352 0.40528 1.00000
  Au2 Au 0.09648 0.26558 0.59472 1.00000
  S1 S 0.21379 0.78621 0.50000 1.00000
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