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Sr3(SnAu)4

Alexandria ALEX

Alex-ID: agm005695253 · Space group: Immm (#71)

Basic Information

Formula
Sr3(SnAu)4
Alex-ID
agm005695253
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
301.05
ų
Cell a
4.7653
Å
Cell b
4.3211
Å
Cell c
14.9698
Å
α angle
98.30
°
β angle
99.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(SnAu)4
Sr
3.00 · 27.3%
Sn
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.6195
eV/atom
Corrected total energy
-41.0033
eV
Raw total energy
-41.0033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
6.3292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_125_spg71

Decomposition

SrSnAu Sr(SnAu)2

Computed at

2023-06-29 22:49:44.500689

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: agm005695253).

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 agm005695253
data_agm005695253
_cell_length_a     4.76526
_cell_length_b     4.32115
_cell_length_c     14.96977
_cell_angle_alpha  98.29845
_cell_angle_beta   99.15830
_cell_angle_gamma  90.00000
_cell_volume       301.04946
_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 0.35520 0.85520 0.71040 1.00000
  Sr2 Sr 0.64480 0.14480 0.28960 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.25417 0.25418 0.50835 1.00000
  Sn2 Sn 0.09451 0.59451 0.18902 1.00000
  Sn3 Sn 0.90549 0.40549 0.81098 1.00000
  Sn4 Sn 0.74583 0.74582 0.49165 1.00000
  Au1 Au 0.81200 0.31200 0.62401 1.00000
  Au2 Au 0.45214 0.45214 0.90428 1.00000
  Au3 Au 0.54786 0.54786 0.09572 1.00000
  Au4 Au 0.18800 0.68800 0.37599 1.00000
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