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SnH6OsAu

Alexandria ALEX

Alex-ID: agm007005652 · Space group: P1 (#1)

Basic Information

Formula
SnH6OsAu
Alex-ID
agm007005652
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
97.08
ų
Cell a
4.6324
Å
Cell b
5.2296
Å
Cell c
5.4128
Å
α angle
63.16
°
β angle
64.35
°
γ angle
59.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH6OsAu
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-37.6743
eV
Raw total energy
-37.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_219_spg1

Decomposition

SnH6Os H6Au Os SnAu

Computed at

2024-01-28 05:41:17.392545

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: agm007005652).

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 agm007005652
data_agm007005652
_cell_length_a     4.63238
_cell_length_b     5.22956
_cell_length_c     5.41281
_cell_angle_alpha  63.16300
_cell_angle_beta   64.35127
_cell_angle_gamma  59.34782
_cell_volume       97.08355
_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
  Sn1 Sn 0.20655 0.79617 0.13071 1.00000
  H1 H 0.61075 0.18942 0.27052 1.00000
  H2 H 0.01626 0.16570 0.55071 1.00000
  H3 H 0.26415 0.24068 0.15867 1.00000
  H4 H 0.78975 0.60562 0.41039 1.00000
  H5 H 0.91015 0.41509 0.91069 1.00000
  H6 H 0.47256 0.39650 0.53973 1.00000
  Os1 Os 0.83193 0.35648 0.26618 1.00000
  Au1 Au 0.89758 0.83439 0.76258 1.00000
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