Navigation

HEAS Data Platform · Materials Science Database

Sr2Al

Alexandria ALEX

Alex-ID: agm003230010 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Sr2Al
Alex-ID
agm003230010
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
901.97
ų
Cell a
10.8451
Å
Cell b
10.8451
Å
Cell c
10.8451
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al
Al
8.00 · 33.3%
Sr
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-57.9726
eV
Raw total energy
-57.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3041
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2_2221_spg227

Decomposition

Sr7Al10 Sr

Computed at

2021-12-20 10:53:58.094832

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: agm003230010).

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 agm003230010
data_agm003230010
_cell_length_a     10.84514
_cell_length_b     10.84514
_cell_length_c     10.84514
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       901.96770
_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
  Al1 Al 0.69610 0.69610 0.91169 1.00000
  Al2 Al 0.69610 0.69610 0.19610 1.00000
  Al3 Al 0.69610 0.41169 0.19610 1.00000
  Al4 Al 0.41169 0.69610 0.19610 1.00000
  Al5 Al 0.30390 0.30390 0.08831 1.00000
  Al6 Al 0.30390 0.30390 0.80390 1.00000
  Al7 Al 0.30390 0.58831 0.80390 1.00000
  Al8 Al 0.58831 0.30390 0.80390 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.50000 0.00000 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Sr4 Sr 0.50000 0.50000 0.50000 1.00000
  Sr5 Sr 0.93265 0.93265 0.81735 1.00000
  Sr6 Sr 0.93265 0.31735 0.81735 1.00000
  Sr7 Sr 0.31735 0.93265 0.81735 1.00000
  Sr8 Sr 0.93265 0.31735 0.43265 1.00000
  Sr9 Sr 0.31735 0.93265 0.43265 1.00000
  Sr10 Sr 0.31735 0.31735 0.43265 1.00000
  Sr11 Sr 0.06735 0.06735 0.18265 1.00000
  Sr12 Sr 0.06735 0.68265 0.18265 1.00000
  Sr13 Sr 0.68265 0.06735 0.18265 1.00000
  Sr14 Sr 0.06735 0.68265 0.56735 1.00000
  Sr15 Sr 0.68265 0.06735 0.56735 1.00000
  Sr16 Sr 0.68265 0.68265 0.56735 1.00000
Get direct link