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Sr3Au4

Alexandria ALEX

Alex-ID: agm005485639 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Au4
Alex-ID
agm005485639
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
207.01
ų
Cell a
11.8692
Å
Cell b
11.8692
Å
Cell c
11.8692
Å
α angle
159.39
°
β angle
159.39
°
γ angle
29.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Au4
Sr
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1995
eV/atom
Formation energy
-0.5660
eV/atom
Corrected total energy
-22.1400
eV
Raw total energy
-22.1400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
3.9799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Sr5Au6 SrAu2

Computed at

2023-03-18 03:12:07.977887

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: agm005485639).

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 agm005485639
data_agm005485639
_cell_length_a     11.86925
_cell_length_b     11.86925
_cell_length_c     11.86925
_cell_angle_alpha  159.39326
_cell_angle_beta   159.39326
_cell_angle_gamma  29.30386
_cell_volume       207.01336
_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
  Sr2 Sr 0.30841 0.30841 0.00000 1.00000
  Sr3 Sr 0.69159 0.69159 0.00000 1.00000
  Au1 Au 0.15013 0.15013 0.00000 1.00000
  Au2 Au 0.84987 0.84987 0.00000 1.00000
  Au3 Au 0.43935 0.43935 0.00000 1.00000
  Au4 Au 0.56065 0.56065 0.00000 1.00000
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