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Sr3Li8Mg3

Alexandria ALEX

Alex-ID: agm005684345 · Space group: Immm (#71)

Basic Information

Formula
Sr3Li8Mg3
Alex-ID
agm005684345
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
394.69
ų
Cell a
5.0240
Å
Cell b
9.4559
Å
Cell c
9.4559
Å
α angle
68.05
°
β angle
74.59
°
γ angle
74.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li8Mg3
Sr
3.00 · 21.4%
Li
8.00 · 57.1%
Mg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-25.1316
eV
Raw total energy
-25.1316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.5832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SrLiMg Li

Computed at

2023-06-29 10:11:43.089287

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: agm005684345).

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 agm005684345
data_agm005684345
_cell_length_a     5.02404
_cell_length_b     9.45595
_cell_length_c     9.45595
_cell_angle_alpha  68.05367
_cell_angle_beta   74.59411
_cell_angle_gamma  74.59411
_cell_volume       394.68553
_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 0.50000 1.00000
  Sr2 Sr 0.81027 0.18973 0.18973 1.00000
  Sr3 Sr 0.18973 0.81027 0.81027 1.00000
  Li1 Li 0.62296 0.09919 0.65488 1.00000
  Li2 Li 0.37704 0.90081 0.34512 1.00000
  Li3 Li 0.62296 0.65488 0.09919 1.00000
  Li4 Li 0.37704 0.34512 0.90081 1.00000
  Li5 Li 0.81996 0.83051 0.52957 1.00000
  Li6 Li 0.18004 0.16949 0.47043 1.00000
  Li7 Li 0.81996 0.52957 0.83051 1.00000
  Li8 Li 0.18004 0.47043 0.16949 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.78379 0.21621 1.00000
  Mg3 Mg 0.00000 0.21621 0.78379 1.00000
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