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SrSnAu11

Alexandria ALEX

Alex-ID: agm005697641 · Space group: C2/m (#12)

Basic Information

Formula
SrSnAu11
Alex-ID
agm005697641
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.32
ų
Cell a
5.5848
Å
Cell b
7.5686
Å
Cell c
7.1674
Å
α angle
83.08
°
β angle
67.07
°
γ angle
71.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSnAu11
Sr
1.00 · 7.7%
Sn
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.1993
eV/atom
Corrected total energy
-44.3344
eV
Raw total energy
-44.3344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

SrAu5 SnAu Au

Computed at

2023-06-29 15:51:44.283541

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: agm005697641).

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 agm005697641
data_agm005697641
_cell_length_a     5.58481
_cell_length_b     7.56857
_cell_length_c     7.16736
_cell_angle_alpha  83.07550
_cell_angle_beta   67.07040
_cell_angle_gamma  71.97396
_cell_volume       265.32337
_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 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.30491 0.21251 0.21503 1.00000
  Au2 Au 0.69509 0.78749 0.78497 1.00000
  Au3 Au 0.48006 0.78749 0.21503 1.00000
  Au4 Au 0.51994 0.21251 0.78497 1.00000
  Au5 Au 0.31953 0.65404 0.63705 1.00000
  Au6 Au 0.68047 0.34596 0.36295 1.00000
  Au7 Au 0.04342 0.34596 0.63705 1.00000
  Au8 Au 0.95658 0.65404 0.36295 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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