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Sr(Li4Mg)2

Alexandria ALEX

Alex-ID: agm005873545 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(Li4Mg)2
Alex-ID
agm005873545
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
315.80
ų
Cell a
5.4199
Å
Cell b
5.4199
Å
Cell c
11.4074
Å
α angle
103.62
°
β angle
103.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Li4Mg)2
Sr
1.00 · 9.1%
Li
8.00 · 72.7%
Mg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2552
eV/atom
Formation energy
0.2275
eV/atom
Corrected total energy
-17.6868
eV
Raw total energy
-17.6868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0409
eV
DOS at Fermi level
6.4123
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C8_1821_spg139

Decomposition

Li3Mg SrLiMg Li

Computed at

2023-10-20 16:28:43

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: agm005873545).

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 agm005873545
data_agm005873545
_cell_length_a     5.41987
_cell_length_b     5.41994
_cell_length_c     11.40740
_cell_angle_alpha  103.61772
_cell_angle_beta   103.74295
_cell_angle_gamma  89.99820
_cell_volume       315.79790
_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 0.00000 1.00000
  Li1 Li 0.89129 0.89143 0.28274 1.00000
  Li2 Li 0.10872 0.10855 0.71726 1.00000
  Li3 Li 0.60873 0.60859 0.71721 1.00000
  Li4 Li 0.60855 0.10857 0.71726 1.00000
  Li5 Li 0.39125 0.39143 0.28279 1.00000
  Li6 Li 0.39146 0.89145 0.28274 1.00000
  Li7 Li 0.89152 0.39141 0.28279 1.00000
  Li8 Li 0.10846 0.60857 0.71721 1.00000
  Mg1 Mg 0.25000 0.74940 0.50001 1.00000
  Mg2 Mg 0.75000 0.25060 0.49999 1.00000
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