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Sr4Au5

Alexandria ALEX

Alex-ID: agm005502002 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Au5
Alex-ID
agm005502002
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
288.90
ų
Cell a
8.2105
Å
Cell b
8.2105
Å
Cell c
8.2105
Å
α angle
94.62
°
β angle
94.62
°
γ angle
147.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Au5
Sr
4.00 · 44.4%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
-0.5757
eV/atom
Corrected total energy
-28.3263
eV
Raw total energy
-28.3263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4158
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_113_spg139

Decomposition

Sr5Au6 SrAu2

Computed at

2023-03-19 15:31:09.398451

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: agm005502002).

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 agm005502002
data_agm005502002
_cell_length_a     8.21053
_cell_length_b     8.21053
_cell_length_c     8.21053
_cell_angle_alpha  94.62111
_cell_angle_beta   94.62111
_cell_angle_gamma  147.02073
_cell_volume       288.89508
_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 0.26879 0.00000 0.26879 1.00000
  Sr2 Sr 0.73121 0.00000 0.73121 1.00000
  Sr3 Sr 0.00000 0.73121 0.73121 1.00000
  Sr4 Sr 0.00000 0.26879 0.26879 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.30250 0.69750 0.00000 1.00000
  Au3 Au 0.69750 0.30250 0.00000 1.00000
  Au4 Au 0.69750 0.69750 0.39500 1.00000
  Au5 Au 0.30250 0.30250 0.60500 1.00000
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