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SrAl

Alexandria ALEX

Alex-ID: agm005491632 · Space group: P2_13 (#198)

Basic Information

Formula
SrAl
Alex-ID
agm005491632
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
260.35
ų
Cell a
6.3854
Å
Cell b
6.3854
Å
Cell c
6.3854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAl
Sr
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3247
eV/atom
Formation energy
0.1106
eV/atom
Corrected total energy
-20.8554
eV
Raw total energy
-20.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
5.8154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Sr7Al10 Sr

Computed at

2023-03-18 08:16:50.791901

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: agm005491632).

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 agm005491632
data_agm005491632
_cell_length_a     6.38540
_cell_length_b     6.38540
_cell_length_c     6.38540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.35453
_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 0.41812 0.91812 0.58188 1.00000
  Sr2 Sr 0.08188 0.08188 0.08188 1.00000
  Sr3 Sr 0.58188 0.41812 0.91812 1.00000
  Sr4 Sr 0.91812 0.58188 0.41812 1.00000
  Al1 Al 0.09612 0.59612 0.90388 1.00000
  Al2 Al 0.40388 0.40388 0.40388 1.00000
  Al3 Al 0.90388 0.09612 0.59612 1.00000
  Al4 Al 0.59612 0.90388 0.09612 1.00000
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