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Sr3Al5

Alexandria ALEX

Alex-ID: agm005491907 · Space group: Cmmm (#65)

Basic Information

Formula
Sr3Al5
Alex-ID
agm005491907
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
213.75
ų
Cell a
6.6447
Å
Cell b
6.6447
Å
Cell c
4.9211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Al5
Sr
3.00 · 37.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3164
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-23.3627
eV
Raw total energy
-23.3627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8763
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_29_spg65

Decomposition

Sr7Al10 Sr5Al9

Computed at

2023-03-18 07:57:38.616905

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: agm005491907).

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 agm005491907
data_agm005491907
_cell_length_a     6.64467
_cell_length_b     6.64467
_cell_length_c     4.92114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.33297
_cell_volume       213.75272
_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 0.76466 0.23534 0.50000 1.00000
  Sr3 Sr 0.23534 0.76466 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.24123 0.24123 0.50000 1.00000
  Al5 Al 0.75877 0.75877 0.50000 1.00000
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