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SrLi6MgZn

Alexandria ALEX

Alex-ID: agm005073772 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SrLi6MgZn
Alex-ID
agm005073772
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
443.29
ų
Cell a
6.8992
Å
Cell b
10.1434
Å
Cell c
8.8174
Å
α angle
125.11
°
β angle
113.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLi6MgZn
Sr
2.00 · 11.1%
Li
12.00 · 66.7%
Mg
2.00 · 11.1%
Zn
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
0.0791
eV/atom
Corrected total energy
-30.6662
eV
Raw total energy
-30.6662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_133_spg74

Decomposition

Li2Zn SrLiMg Li

Computed at

2022-08-07 20:30:24.925360

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: agm005073772).

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 agm005073772
data_agm005073772
_cell_length_a     6.89918
_cell_length_b     10.14338
_cell_length_c     8.81737
_cell_angle_alpha  125.11318
_cell_angle_beta   113.03085
_cell_angle_gamma  90.00000
_cell_volume       443.28575
_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 0.68101 0.43101 0.36202 1.00000
  Sr2 Sr 0.31899 0.56899 0.63798 1.00000
  Li1 Li 0.56986 0.81986 0.13971 1.00000
  Li2 Li 0.00458 0.25458 0.00916 1.00000
  Li3 Li 0.92397 0.10603 0.24289 1.00000
  Li4 Li 0.31892 0.63685 0.24289 1.00000
  Li5 Li 0.31892 0.10603 0.24289 1.00000
  Li6 Li 0.92397 0.63685 0.24289 1.00000
  Li7 Li 0.43014 0.18014 0.86029 1.00000
  Li8 Li 0.99542 0.74542 0.99084 1.00000
  Li9 Li 0.07603 0.89397 0.75711 1.00000
  Li10 Li 0.68108 0.36315 0.75711 1.00000
  Li11 Li 0.68108 0.89397 0.75711 1.00000
  Li12 Li 0.07603 0.36315 0.75711 1.00000
  Mg1 Mg 0.50000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
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