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Sn(H2Au)3

Alexandria ALEX

Alex-ID: agm007707265 · Space group: C2/c (#15)

Basic Information

Formula
Sn(H2Au)3
Alex-ID
agm007707265
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.06
ų
Cell a
7.0496
Å
Cell b
7.0496
Å
Cell c
6.5507
Å
α angle
63.98
°
β angle
63.98
°
γ angle
71.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn(H2Au)3
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2767
eV/atom
Formation energy
0.2208
eV/atom
Corrected total energy
-62.1301
eV
Raw total energy
-62.1301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_43_spg15

Decomposition

H6Au Au SnAu

Computed at

2024-02-08 21:35:34

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: agm007707265).

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 agm007707265
data_agm007707265
_cell_length_a     7.04958
_cell_length_b     7.04958
_cell_length_c     6.55074
_cell_angle_alpha  63.97618
_cell_angle_beta   63.97618
_cell_angle_gamma  71.91263
_cell_volume       260.06170
_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 0.65685 0.34315 0.75000 1.00000
  Sn2 Sn 0.34315 0.65685 0.25000 1.00000
  H1 H 0.43431 0.87370 0.45862 1.00000
  H2 H 0.12630 0.56569 0.04138 1.00000
  H3 H 0.56569 0.12630 0.54138 1.00000
  H4 H 0.87370 0.43431 0.95862 1.00000
  H5 H 0.19740 0.18325 0.03404 1.00000
  H6 H 0.81675 0.80260 0.46596 1.00000
  H7 H 0.80260 0.81675 0.96596 1.00000
  H8 H 0.18325 0.19740 0.53404 1.00000
  H9 H 0.54383 0.19495 0.18881 1.00000
  H10 H 0.80505 0.45617 0.31119 1.00000
  H11 H 0.45617 0.80505 0.81119 1.00000
  H12 H 0.19495 0.54383 0.68881 1.00000
  Au1 Au 0.30922 0.69078 0.75000 1.00000
  Au2 Au 0.69078 0.30922 0.25000 1.00000
  Au3 Au 0.05905 0.30502 0.75360 1.00000
  Au4 Au 0.69498 0.94095 0.74640 1.00000
  Au5 Au 0.94095 0.69498 0.24640 1.00000
  Au6 Au 0.30502 0.05905 0.25360 1.00000
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