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Sr2Al3InAg4

Alexandria ALEX

Alex-ID: agm004530661 · Space group: P-4m2 (#115)

Basic Information

Formula
Sr2Al3InAg4
Alex-ID
agm004530661
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
233.48
ų
Cell a
4.5582
Å
Cell b
4.5582
Å
Cell c
11.2370
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al3InAg4
Sr
2.00 · 20.0%
Al
3.00 · 30.0%
In
1.00 · 10.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.2460
eV/atom
Corrected total energy
-31.2498
eV
Raw total energy
-31.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
5.6661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

SrInAg SrAl2Ag3 SrAl3Ag2 SrIn2

Computed at

2022-06-21 01:11:42.503198

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: agm004530661).

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 agm004530661
data_agm004530661
_cell_length_a     4.55825
_cell_length_b     4.55825
_cell_length_c     11.23698
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.47774
_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 0.00000 0.24491 1.00000
  Sr2 Sr 0.00000 0.50000 0.75509 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.88043 1.00000
  Al3 Al 0.00000 0.50000 0.11957 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.50000 0.00000 0.64718 1.00000
  Ag4 Ag 0.00000 0.50000 0.35282 1.00000
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