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Sr2Li4Mg5

Alexandria ALEX

Alex-ID: agm005681207 · Space group: Fmmm (#69)

Basic Information

Formula
Sr2Li4Mg5
Alex-ID
agm005681207
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
310.91
ų
Cell a
6.0430
Å
Cell b
6.0430
Å
Cell c
10.0166
Å
α angle
99.68
°
β angle
99.68
°
γ angle
116.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li4Mg5
Sr
2.00 · 18.2%
Li
4.00 · 36.4%
Mg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0055
eV/atom
Corrected total energy
-18.9465
eV
Raw total energy
-18.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0560
eV
DOS at Fermi level
7.3787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Li3Mg Sr2LiMg3 SrMg2

Computed at

2023-06-22 00:56:16.295667

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: agm005681207).

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 agm005681207
data_agm005681207
_cell_length_a     6.04299
_cell_length_b     6.04299
_cell_length_c     10.01662
_cell_angle_alpha  99.67817
_cell_angle_beta   99.67816
_cell_angle_gamma  116.27518
_cell_volume       310.91280
_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 0.87414 0.87414 0.74827 1.00000
  Sr2 Sr 0.12586 0.12586 0.25173 1.00000
  Li1 Li 0.47177 0.78676 0.25853 1.00000
  Li2 Li 0.52823 0.21324 0.74147 1.00000
  Li3 Li 0.21324 0.52823 0.74147 1.00000
  Li4 Li 0.78676 0.47177 0.25853 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.75000 0.25000 0.50000 1.00000
  Mg5 Mg 0.25000 0.75000 0.50000 1.00000
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