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AlSnAu5

Alexandria ALEX

Alex-ID: agm005758740 · Space group: C2/c (#15)

Basic Information

Formula
AlSnAu5
Alex-ID
agm005758740
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
282.92
ų
Cell a
6.5531
Å
Cell b
7.0871
Å
Cell c
7.0871
Å
α angle
120.22
°
β angle
92.93
°
γ angle
92.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlSnAu5
Al
2.00 · 14.3%
Sn
2.00 · 14.3%
Au
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
-0.1114
eV/atom
Corrected total energy
-49.8302
eV
Raw total energy
-49.8302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
3.6674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_554_spg15

Decomposition

AlAu4 SnAu

Computed at

2023-07-13 19:57:17.199853

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: agm005758740).

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 agm005758740
data_agm005758740
_cell_length_a     6.55307
_cell_length_b     7.08713
_cell_length_c     7.08713
_cell_angle_alpha  120.21754
_cell_angle_beta   92.93070
_cell_angle_gamma  92.93071
_cell_volume       282.91930
_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 0.75000 0.45499 0.54501 1.00000
  Al2 Al 0.25000 0.54501 0.45499 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.83157 0.63177 0.98118 1.00000
  Au2 Au 0.56758 0.50779 0.24142 1.00000
  Au3 Au 0.33157 0.98118 0.63177 1.00000
  Au4 Au 0.75000 0.18542 0.81458 1.00000
  Au5 Au 0.93242 0.75858 0.49221 1.00000
  Au6 Au 0.06758 0.24142 0.50779 1.00000
  Au7 Au 0.25000 0.81458 0.18542 1.00000
  Au8 Au 0.66843 0.01882 0.36823 1.00000
  Au9 Au 0.43242 0.49221 0.75858 1.00000
  Au10 Au 0.16843 0.36823 0.01882 1.00000
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