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Sr2Li12Zn5

Alexandria ALEX

Alex-ID: agm005679392 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Li12Zn5
Alex-ID
agm005679392
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
388.56
ų
Cell a
7.3402
Å
Cell b
7.3402
Å
Cell c
7.3402
Å
α angle
83.59
°
β angle
83.59
°
γ angle
83.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Li12Zn5
Sr
2.00 · 10.5%
Li
12.00 · 63.2%
Zn
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.0807
eV/atom
Corrected total energy
-34.2691
eV
Raw total energy
-34.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
13.8453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Li2Zn Sr Li

Computed at

2023-06-25 21:58:08.789175

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: agm005679392).

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 agm005679392
data_agm005679392
_cell_length_a     7.34015
_cell_length_b     7.34015
_cell_length_c     7.34015
_cell_angle_alpha  83.58674
_cell_angle_beta   83.58673
_cell_angle_gamma  83.58674
_cell_volume       388.56116
_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 0.65807 0.65807 0.65807 1.00000
  Sr2 Sr 0.34193 0.34193 0.34193 1.00000
  Li1 Li 0.27528 0.72472 1.00000 1.00000
  Li2 Li 0.72472 1.00000 0.27528 1.00000
  Li3 Li 0.00000 0.27528 0.72472 1.00000
  Li4 Li 0.72472 0.27528 0.00000 1.00000
  Li5 Li 0.27528 0.00000 0.72472 1.00000
  Li6 Li 1.00000 0.72472 0.27528 1.00000
  Li7 Li 0.33809 0.33809 0.87791 1.00000
  Li8 Li 0.33809 0.87791 0.33809 1.00000
  Li9 Li 0.87791 0.33809 0.33809 1.00000
  Li10 Li 0.66191 0.12209 0.66191 1.00000
  Li11 Li 0.66191 0.66191 0.12209 1.00000
  Li12 Li 0.12209 0.66191 0.66191 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.00000 0.00000 1.00000
  Zn4 Zn 0.90131 0.90131 0.90131 1.00000
  Zn5 Zn 0.09869 0.09869 0.09869 1.00000
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