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Sr3Li8Al3

Alexandria ALEX

Alex-ID: agm005689523 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li8Al3
Alex-ID
agm005689523
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
355.64
ų
Cell a
4.5460
Å
Cell b
9.3746
Å
Cell c
9.3746
Å
α angle
68.62
°
β angle
75.97
°
γ angle
75.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li8Al3
Sr
3.00 · 21.4%
Li
8.00 · 57.1%
Al
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.0361
eV/atom
Corrected total energy
-32.1212
eV
Raw total energy
-32.1212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Li2Al Sr Li

Computed at

2023-06-29 10:15:22.971099

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: agm005689523).

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 agm005689523
data_agm005689523
_cell_length_a     4.54603
_cell_length_b     9.37455
_cell_length_c     9.37455
_cell_angle_alpha  68.62337
_cell_angle_beta   75.96783
_cell_angle_gamma  75.96782
_cell_volume       355.64065
_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 0.50000 1.00000
  Sr2 Sr 0.80562 0.19438 0.19438 1.00000
  Sr3 Sr 0.19438 0.80562 0.80562 1.00000
  Li1 Li 0.60963 0.09713 0.68362 1.00000
  Li2 Li 0.39037 0.90287 0.31638 1.00000
  Li3 Li 0.60963 0.68362 0.09713 1.00000
  Li4 Li 0.39037 0.31638 0.90287 1.00000
  Li5 Li 0.83314 0.83462 0.49910 1.00000
  Li6 Li 0.16686 0.16538 0.50090 1.00000
  Li7 Li 0.83314 0.49910 0.83462 1.00000
  Li8 Li 0.16686 0.50090 0.16538 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.82829 0.17171 1.00000
  Al3 Al 0.00000 0.17171 0.82829 1.00000
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