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Sr4Li2Al

Alexandria ALEX

Alex-ID: agm006015459 · Space group: R-3m (#166)

Basic Information

Formula
Sr4Li2Al
Alex-ID
agm006015459
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
269.58
ų
Cell a
5.7525
Å
Cell b
5.7525
Å
Cell c
9.9761
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Li2Al
Sr
4.00 · 57.1%
Li
2.00 · 28.6%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1087
eV/atom
Formation energy
0.0396
eV/atom
Corrected total energy
-14.0538
eV
Raw total energy
-14.0538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1282
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1633_spg166

Decomposition

Li2Al Sr

Computed at

2023-10-13 17:38:55

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: agm006015459).

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 agm006015459
data_agm006015459
_cell_length_a     5.75250
_cell_length_b     5.75250
_cell_length_c     9.97605
_cell_angle_alpha  73.24287
_cell_angle_beta   73.24286
_cell_angle_gamma  60.00000
_cell_volume       269.58411
_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 0.87625 0.87625 0.37126 1.00000
  Sr2 Sr 0.12375 0.12375 0.62874 1.00000
  Sr3 Sr 0.62567 0.62567 0.12299 1.00000
  Sr4 Sr 0.37433 0.37433 0.87701 1.00000
  Li1 Li 0.74376 0.74376 0.76871 1.00000
  Li2 Li 0.25624 0.25624 0.23129 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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