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Sr2Zn3Si4Au

Alexandria ALEX

Alex-ID: agm042309237 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2Zn3Si4Au
Alex-ID
agm042309237
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
195.51
ų
Cell a
4.3577
Å
Cell b
4.3577
Å
Cell c
10.2958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Zn3Si4Au
Sr
2.00 · 20.0%
Zn
3.00 · 30.0%
Si
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3685
eV/atom
Corrected total energy
-35.8678
eV
Raw total energy
-35.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_65_spg1

Decomposition

SrZn13 SrZn2SiAu Sr2Si3Au Si

Computed at

2024-12-09 16:55:37

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: agm042309237).

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 agm042309237
data_agm042309237
_cell_length_a     4.35765
_cell_length_b     4.35765
_cell_length_c     10.29575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.50732
_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 0.50000 0.74907 1.00000
  Sr2 Sr 0.50000 0.00000 0.25093 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.00000 0.86591 1.00000
  Si2 Si 0.00000 0.50000 0.36593 1.00000
  Si3 Si 0.00000 0.50000 0.13409 1.00000
  Si4 Si 0.50000 0.00000 0.63407 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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