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SrAl2Ag

Alexandria ALEX

Alex-ID: agm002790331 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrAl2Ag
Alex-ID
agm002790331
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
229.57
ų
Cell a
5.0334
Å
Cell b
5.0334
Å
Cell c
9.7355
Å
α angle
75.02
°
β angle
75.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl2Ag
Sr
2.00 · 25.0%
Al
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
-0.0086
eV/atom
Corrected total energy
-24.1328
eV
Raw total energy
-24.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

SrAl3Ag SrAg

Computed at

2016-01-14 00:58:11

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: agm002790331).

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 agm002790331
data_agm002790331
_cell_length_a     5.03337
_cell_length_b     5.03337
_cell_length_c     9.73552
_cell_angle_alpha  75.01860
_cell_angle_beta   75.01860
_cell_angle_gamma  90.00000
_cell_volume       229.57409
_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 0.50000 0.50000 0.00000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.87459 0.12500 0.25000 1.00000
  Al2 Al 0.87541 0.62500 0.25000 1.00000
  Al3 Al 0.37500 0.12541 0.75000 1.00000
  Al4 Al 0.87500 0.12459 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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