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Sr2Al17

Alexandria ALEX

Alex-ID: agm007759518 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Al17
Alex-ID
agm007759518
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
367.10
ų
Cell a
7.2061
Å
Cell b
7.2061
Å
Cell c
7.2061
Å
α angle
83.31
°
β angle
83.31
°
γ angle
83.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Al17
Sr
2.00 · 10.5%
Al
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-68.5651
eV
Raw total energy
-68.5651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B17_5_spg166

Decomposition

SrAl4 Al

Computed at

2024-03-10 00:21:33.005460

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: agm007759518).

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 agm007759518
data_agm007759518
_cell_length_a     7.20606
_cell_length_b     7.20606
_cell_length_c     7.20606
_cell_angle_alpha  83.30987
_cell_angle_beta   83.30987
_cell_angle_gamma  83.30987
_cell_volume       367.09844
_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 0.34403 0.34403 0.34403 1.00000
  Sr2 Sr 0.65597 0.65597 0.65597 1.00000
  Al1 Al 0.65267 0.65267 0.15148 1.00000
  Al2 Al 0.15148 0.65267 0.65267 1.00000
  Al3 Al 0.90175 0.90175 0.90175 1.00000
  Al4 Al 0.09825 0.09825 0.09825 1.00000
  Al5 Al 0.00000 0.00000 0.50000 1.00000
  Al6 Al 0.00000 0.50000 0.00000 1.00000
  Al7 Al 0.50000 0.00000 0.00000 1.00000
  Al8 Al 0.29025 0.70975 0.00000 1.00000
  Al9 Al 0.70975 0.00000 0.29025 1.00000
  Al10 Al 0.00000 0.29025 0.70975 1.00000
  Al11 Al 0.70975 0.29025 0.00000 1.00000
  Al12 Al 0.29025 0.00000 0.70975 1.00000
  Al13 Al 0.00000 0.70975 0.29025 1.00000
  Al14 Al 0.84852 0.34733 0.34733 1.00000
  Al15 Al 0.34733 0.34733 0.84852 1.00000
  Al16 Al 0.34733 0.84852 0.34733 1.00000
  Al17 Al 0.65267 0.15148 0.65267 1.00000
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