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SnAu2

Alexandria ALEX

Alex-ID: agm016400537 · Space group: Cmcm (#63)

Basic Information

Formula
SnAu2
Alex-ID
agm016400537
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
127.78
ų
Cell a
6.2703
Å
Cell b
6.2703
Å
Cell c
5.7289
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnAu2
Sn
2.00 · 33.3%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-21.7233
eV
Raw total energy
-21.7233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1177
eV
DOS at Fermi level
2.3705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_378_spg63

Decomposition

SnAu Au

Computed at

2025-04-16 20:14:30

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: agm016400537).

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 agm016400537
data_agm016400537
_cell_length_a     6.27026
_cell_length_b     6.27026
_cell_length_c     5.72894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.43672
_cell_volume       127.78220
_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 0.17006 0.82994 0.25000 1.00000
  Sn2 Sn 0.82994 0.17006 0.75000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.85325 0.14675 0.25000 1.00000
  Au4 Au 0.14675 0.85325 0.75000 1.00000
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