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Sr8LiAl4

Alexandria ALEX

Alex-ID: agm097809259 · Space group: Pm (#6)

Basic Information

Formula
Sr8LiAl4
Alex-ID
agm097809259
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
503.25
ų
Cell a
5.2833
Å
Cell b
10.2438
Å
Cell c
9.9028
Å
α angle
110.11
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8LiAl4
Sr
8.00 · 61.5%
Li
1.00 · 7.7%
Al
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1245
eV/atom
Formation energy
-0.0093
eV/atom
Corrected total energy
-30.5335
eV
Raw total energy
-30.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_692_spg1

Decomposition

Sr7Al10 Li2Al Sr

Computed at

2025-06-16 15:10:20

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: agm097809259).

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 agm097809259
data_agm097809259
_cell_length_a     5.28326
_cell_length_b     10.24379
_cell_length_c     9.90275
_cell_angle_alpha  110.11439
_cell_angle_beta   89.99390
_cell_angle_gamma  90.00303
_cell_volume       503.25497
_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 0.73080 0.84117 0.13042 1.00000
  Sr2 Sr 0.73088 0.47547 0.27960 1.00000
  Sr3 Sr 0.73080 0.34842 0.60211 1.00000
  Sr4 Sr 0.73081 0.77720 0.70259 1.00000
  Sr5 Sr 0.23079 0.14982 0.30221 1.00000
  Sr6 Sr 0.23083 0.79352 0.41125 1.00000
  Sr7 Sr 0.23079 0.56430 0.89977 1.00000
  Sr8 Sr 0.23066 0.14022 0.77227 1.00000
  Li1 Li 0.73042 0.10559 0.99276 1.00000
  Al1 Al 0.23080 0.91586 0.95808 1.00000
  Al2 Al 0.73072 0.36796 0.93389 1.00000
  Al3 Al 0.23084 0.51602 0.52287 1.00000
  Al4 Al 0.73087 0.00445 0.49218 1.00000
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