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Sr3Li4Mg

Alexandria ALEX

Alex-ID: agm005993465 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr3Li4Mg
Alex-ID
agm005993465
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
265.24
ų
Cell a
4.0083
Å
Cell b
4.0083
Å
Cell c
16.5089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Li4Mg
Sr
3.00 · 37.5%
Mg
1.00 · 12.5%
Li
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
0.0370
eV/atom
Corrected total energy
-14.0228
eV
Raw total energy
-14.0228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
5.7568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Sr2Li3Mg Sr Li

Computed at

2023-09-28 20:35:05.657336

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: agm005993465).

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 agm005993465
data_agm005993465
_cell_length_a     4.00830
_cell_length_b     4.00830
_cell_length_c     16.50889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       265.23946
_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 0.22924 1.00000
  Sr2 Sr 0.50000 0.50000 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.77076 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.91209 1.00000
  Li2 Li 0.00000 0.00000 0.08791 1.00000
  Li3 Li 0.00000 0.00000 0.36418 1.00000
  Li4 Li 0.00000 0.00000 0.63582 1.00000
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