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Sr8Li4Mg

Alexandria ALEX

Alex-ID: agm097300852 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr8Li4Mg
Alex-ID
agm097300852
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
582.50
ų
Cell a
11.8878
Å
Cell b
11.8878
Å
Cell c
4.7502
Å
α angle
89.74
°
β angle
90.26
°
γ angle
119.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Li4Mg
Sr
8.00 · 61.5%
Li
4.00 · 30.8%
Mg
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
0.1641
eV/atom
Corrected total energy
-20.6324
eV
Raw total energy
-20.6324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.8574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Sr2Li3Mg Sr Li

Computed at

2025-06-16 10:49:11

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: agm097300852).

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 agm097300852
data_agm097300852
_cell_length_a     11.88783
_cell_length_b     11.88783
_cell_length_c     4.75025
_cell_angle_alpha  89.74245
_cell_angle_beta   90.25755
_cell_angle_gamma  119.80453
_cell_volume       582.50340
_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 0.16575 0.83425 0.74329 1.00000
  Sr2 Sr 0.16468 0.33034 0.74290 1.00000
  Sr3 Sr 0.66607 0.33393 0.72013 1.00000
  Sr4 Sr 0.66966 0.83532 0.74290 1.00000
  Sr5 Sr 0.33034 0.16468 0.25710 1.00000
  Sr6 Sr 0.33393 0.66607 0.27987 1.00000
  Sr7 Sr 0.83532 0.66966 0.25710 1.00000
  Sr8 Sr 0.83425 0.16575 0.25671 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
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