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Sr(SnAu3)2

Alexandria ALEX

Alex-ID: agm005657285 · Space group: Immm (#71)

Basic Information

Formula
Sr(SnAu3)2
Alex-ID
agm005657285
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.60
ų
Cell a
3.8376
Å
Cell b
8.0949
Å
Cell c
8.0949
Å
α angle
60.18
°
β angle
76.94
°
γ angle
76.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SnAu3)2
Sr
1.00 · 11.1%
Sn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.2832
eV/atom
Corrected total energy
-31.9083
eV
Raw total energy
-31.9083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
2.6575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

SrSnAu5 SnAu

Computed at

2023-07-09 15:37:44.099173

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: agm005657285).

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 agm005657285
data_agm005657285
_cell_length_a     3.83763
_cell_length_b     8.09488
_cell_length_c     8.09489
_cell_angle_alpha  60.17912
_cell_angle_beta   76.94369
_cell_angle_gamma  76.94338
_cell_volume       210.60278
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.14160 0.35985 0.35985 1.00000
  Sn2 Sn 0.85840 0.64015 0.64015 1.00000
  Au1 Au 0.31762 0.00566 0.35581 1.00000
  Au2 Au 0.68238 0.99434 0.64419 1.00000
  Au3 Au 0.68238 0.64419 0.99434 1.00000
  Au4 Au 0.50000 0.32617 0.67383 1.00000
  Au5 Au 0.50000 0.67383 0.32617 1.00000
  Au6 Au 0.31762 0.35581 0.00566 1.00000
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