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Sr2LiMg2

Alexandria ALEX

Alex-ID: agm005406953 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2LiMg2
Alex-ID
agm005406953
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.94
ų
Cell a
10.8199
Å
Cell b
10.8199
Å
Cell c
10.8199
Å
α angle
157.33
°
β angle
157.33
°
γ angle
32.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LiMg2
Sr
2.00 · 40.0%
Li
1.00 · 20.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
0.1198
eV/atom
Corrected total energy
-7.8828
eV
Raw total energy
-7.8828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

Sr2LiMg3 SrLiMg Sr

Computed at

2023-03-17 17:02:53.575904

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: agm005406953).

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 agm005406953
data_agm005406953
_cell_length_a     10.81985
_cell_length_b     10.81985
_cell_length_c     10.81985
_cell_angle_alpha  157.33458
_cell_angle_beta   157.33458
_cell_angle_gamma  32.26998
_cell_volume       187.94145
_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 0.60351 0.60351 0.00000 1.00000
  Sr2 Sr 0.39649 0.39649 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
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