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Sr4SiAu2

Alexandria ALEX

Alex-ID: agm096019540 · Space group: Pm (#6)

Basic Information

Formula
Sr4SiAu2
Alex-ID
agm096019540
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
257.50
ų
Cell a
6.5422
Å
Cell b
4.8287
Å
Cell c
8.1516
Å
α angle
90.00
°
β angle
90.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4SiAu2
Sr
4.00 · 57.1%
Si
1.00 · 14.3%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-21.8715
eV
Raw total energy
-21.8715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
5.3473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Sr3Au2 SrSi

Computed at

2025-04-12 08:08:26

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: agm096019540).

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 agm096019540
data_agm096019540
_cell_length_a     6.54225
_cell_length_b     4.82874
_cell_length_c     8.15158
_cell_angle_alpha  90.00297
_cell_angle_beta   90.57807
_cell_angle_gamma  90.00053
_cell_volume       257.50164
_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 0.74157 0.50002 0.85620 1.00000
  Sr2 Sr 0.76193 1.00000 0.30640 1.00000
  Sr3 Sr 0.24518 0.00001 0.64609 1.00000
  Sr4 Sr 0.26498 0.50001 0.19163 1.00000
  Si1 Si 0.45721 0.99999 0.99921 1.00000
  Au1 Au 0.05749 0.99999 0.99661 1.00000
  Au2 Au 0.97163 0.49999 0.50386 1.00000
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