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Sr(Al3Ag)2

Alexandria ALEX

Alex-ID: agm005657453 · Space group: Immm (#71)

Basic Information

Formula
Sr(Al3Ag)2
Alex-ID
agm005657453
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.39
ų
Cell a
4.2070
Å
Cell b
6.9626
Å
Cell c
6.9626
Å
α angle
90.06
°
β angle
73.33
°
γ angle
73.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Al3Ag)2
Sr
1.00 · 11.1%
Al
6.00 · 66.7%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.0525
eV/atom
Corrected total energy
-30.3381
eV
Raw total energy
-30.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
3.4408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1044_spg71

Decomposition

SrAl3Ag2 Al

Computed at

2023-07-06 10:25:37.623950

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: agm005657453).

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 agm005657453
data_agm005657453
_cell_length_a     4.20699
_cell_length_b     6.96259
_cell_length_c     6.96259
_cell_angle_alpha  90.06060
_cell_angle_beta   73.33043
_cell_angle_gamma  73.33043
_cell_volume       186.39015
_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
  Al1 Al 0.21244 0.12482 0.44742 1.00000
  Al2 Al 0.78756 0.87519 0.55258 1.00000
  Al3 Al 0.78756 0.55258 0.87519 1.00000
  Al4 Al 0.50000 0.73393 0.26607 1.00000
  Al5 Al 0.50000 0.26607 0.73393 1.00000
  Al6 Al 0.21244 0.44742 0.12482 1.00000
  Ag1 Ag 0.34550 0.65337 0.65337 1.00000
  Ag2 Ag 0.65450 0.34663 0.34663 1.00000
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