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SrLi2MgSb2

Alexandria ALEX

Alex-ID: agm047244663 · Space group: P-3m1 (#164)

Basic Information

Formula
SrLi2MgSb2
Alex-ID
agm047244663
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
146.67
ų
Cell a
4.6824
Å
Cell b
4.6824
Å
Cell c
7.7245
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi2MgSb2
Sr
1.00 · 16.7%
Li
2.00 · 33.3%
Mg
1.00 · 16.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.7467
eV/atom
Corrected total energy
-19.8370
eV
Raw total energy
-19.8370
eV

Electronic Structure

Indirect band gap
0.2754
eV
Direct band gap
1.0801
eV
DOS at Fermi level
0.0852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Sr(Li2Sb)2 Sr(MgSb)2

Computed at

2025-02-24 19:56:54

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: agm047244663).

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 agm047244663
data_agm047244663
_cell_length_a     4.68243
_cell_length_b     4.68243
_cell_length_c     7.72452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.67122
_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 0.00000 0.00000 0.50000 1.00000
  Li1 Li 0.33333 0.66667 0.85194 1.00000
  Li2 Li 0.66667 0.33333 0.14806 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.33333 0.66667 0.22710 1.00000
  Sb2 Sb 0.66667 0.33333 0.77290 1.00000
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