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Sr(Sn2Au3)2

Alexandria ALEX

Alex-ID: agm003661648 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Sn2Au3)2
Alex-ID
agm003661648
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
274.59
ų
Cell a
7.3620
Å
Cell b
7.3620
Å
Cell c
7.3620
Å
α angle
87.11
°
β angle
121.68
°
γ angle
121.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Sn2Au3)2
Sr
1.00 · 9.1%
Sn
4.00 · 36.4%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.2591
eV/atom
Corrected total energy
-40.2157
eV
Raw total energy
-40.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

SrSnAu5 Sr3Sn3Au8 SnAu

Computed at

2022-04-08 13:51:54.509470

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: agm003661648).

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 agm003661648
data_agm003661648
_cell_length_a     7.36201
_cell_length_b     7.36201
_cell_length_c     7.36201
_cell_angle_alpha  87.11087
_cell_angle_beta   121.68182
_cell_angle_gamma  121.68182
_cell_volume       274.59442
_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 0.00000 0.15932 0.54251 1.00000
  Sn2 Sn 0.61681 0.45749 0.45749 1.00000
  Sn3 Sn 0.00000 0.54251 0.15932 1.00000
  Sn4 Sn 0.38319 0.84068 0.84068 1.00000
  Au1 Au 0.00000 0.81739 0.42363 1.00000
  Au2 Au 0.00000 0.42363 0.81739 1.00000
  Au3 Au 0.60625 0.18261 0.18261 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.39375 0.57637 0.57637 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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