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Sr(Ag2Au3)2

Alexandria ALEX

Alex-ID: agm003662002 · Space group: I-42m (#121)

Basic Information

Formula
Sr(Ag2Au3)2
Alex-ID
agm003662002
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
249.81
ų
Cell a
7.1498
Å
Cell b
7.1498
Å
Cell c
7.1498
Å
α angle
86.44
°
β angle
122.08
°
γ angle
122.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ag2Au3)2
Sr
1.00 · 9.1%
Ag
4.00 · 36.4%
Au
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2418
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-32.8635
eV
Raw total energy
-32.8635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0803
eV
DOS at Fermi level
4.4150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Ag7Au2 SrAu5 Ag

Computed at

2022-04-08 13:25:52.794002

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: agm003662002).

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 agm003662002
data_agm003662002
_cell_length_a     7.14981
_cell_length_b     7.14981
_cell_length_c     7.14981
_cell_angle_alpha  86.43969
_cell_angle_beta   122.07640
_cell_angle_gamma  122.07640
_cell_volume       249.80889
_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
  Ag1 Ag 0.00000 0.24542 0.55653 1.00000
  Ag2 Ag 0.68889 0.44347 0.44347 1.00000
  Ag3 Ag 0.00000 0.55653 0.24542 1.00000
  Ag4 Ag 0.31111 0.75458 0.75458 1.00000
  Au1 Au 0.00000 0.89563 0.43738 1.00000
  Au2 Au 0.00000 0.43738 0.89563 1.00000
  Au3 Au 0.54175 0.10437 0.10437 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.45825 0.56262 0.56262 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000
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