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Sr(Li2Mg)2

Alexandria ALEX

Alex-ID: agm096016554 · Space group: Pm (#6)

Basic Information

Formula
Sr(Li2Mg)2
Alex-ID
agm096016554
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
186.86
ų
Cell a
3.6406
Å
Cell b
7.0511
Å
Cell c
7.3346
Å
α angle
97.05
°
β angle
89.96
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Li2Mg)2
Sr
1.00 · 14.3%
Li
4.00 · 57.1%
Mg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
0.0793
eV/atom
Corrected total energy
-11.9788
eV
Raw total energy
-11.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
3.8026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Li3Mg SrLiMg

Computed at

2025-04-10 21:20:06

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: agm096016554).

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 agm096016554
data_agm096016554
_cell_length_a     3.64057
_cell_length_b     7.05113
_cell_length_c     7.33462
_cell_angle_alpha  97.05497
_cell_angle_beta   89.96323
_cell_angle_gamma  90.02319
_cell_volume       186.85511
_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 0.00066 0.00034 0.57565 1.00000
  Li1 Li 0.50025 0.49158 0.57125 1.00000
  Li2 Li 0.00028 0.61416 0.87667 1.00000
  Li3 Li 0.99968 0.39482 0.26313 1.00000
  Li4 Li 0.49965 0.70138 0.20225 1.00000
  Mg1 Mg 0.99948 0.99928 0.07787 1.00000
  Mg2 Mg 0.50000 0.29844 0.93318 1.00000
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