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Sn2H5Au2

Alexandria ALEX

Alex-ID: agm007287043 · Space group: P-1 (#2)

Basic Information

Formula
Sn2H5Au2
Alex-ID
agm007287043
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.68
ų
Cell a
4.5167
Å
Cell b
6.6528
Å
Cell c
5.3793
Å
α angle
99.29
°
β angle
96.58
°
γ angle
123.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2H5Au2
Sn
2.00 · 22.2%
H
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
0.1631
eV/atom
Corrected total energy
-29.2915
eV
Raw total energy
-29.2915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_670_spg38

Decomposition

H2 SnAu

Computed at

2024-08-14 03:21:22.425044

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: agm007287043).

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 agm007287043
data_agm007287043
_cell_length_a     4.51669
_cell_length_b     6.65280
_cell_length_c     5.37932
_cell_angle_alpha  99.28563
_cell_angle_beta   96.57800
_cell_angle_gamma  123.62490
_cell_volume       128.67780
_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 0.45976 0.19117 0.89827 1.00000
  Sn2 Sn 0.54024 0.80883 0.10173 1.00000
  H1 H 0.42090 0.31585 0.31093 1.00000
  H2 H 0.57910 0.68415 0.68907 1.00000
  H3 H 0.78206 0.11159 0.51482 1.00000
  H4 H 0.21794 0.88841 0.48518 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.17379 0.39750 0.61902 1.00000
  Au2 Au 0.82621 0.60250 0.38098 1.00000
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