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Al2SnH8Au

Alexandria ALEX

Alex-ID: agm007601869 · Space group: P-1 (#2)

Basic Information

Formula
Al2SnH8Au
Alex-ID
agm007601869
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
145.24
ų
Cell a
5.2947
Å
Cell b
6.7179
Å
Cell c
5.1943
Å
α angle
88.26
°
β angle
70.96
°
γ angle
57.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SnH8Au
Al
2.00 · 16.7%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
0.0820
eV/atom
Corrected total energy
-39.7048
eV
Raw total energy
-39.7048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2067_spg2

Decomposition

SnH2 AlH9 AlAu Al2Au

Computed at

2024-02-09 11:15:24

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: agm007601869).

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 agm007601869
data_agm007601869
_cell_length_a     5.29472
_cell_length_b     6.71788
_cell_length_c     5.19433
_cell_angle_alpha  88.25509
_cell_angle_beta   70.95873
_cell_angle_gamma  57.71649
_cell_volume       145.24127
_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
  Al1 Al 0.78925 0.40065 0.30772 1.00000
  Al2 Al 0.21075 0.59935 0.69228 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  H1 H 0.37624 0.54381 0.34277 1.00000
  H2 H 0.76195 0.64982 0.23135 1.00000
  H3 H 0.62376 0.45619 0.65723 1.00000
  H4 H 0.83495 0.28508 0.95714 1.00000
  H5 H 0.16505 0.71492 0.04286 1.00000
  H6 H 0.17279 0.21201 0.29341 1.00000
  H7 H 0.82721 0.78799 0.70659 1.00000
  H8 H 0.23805 0.35018 0.76865 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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