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Li8ZnSi2

Alexandria ALEX

Alex-ID: agm003527273 · Space group: Immm (#71)

Basic Information

Formula
Li8ZnSi2
Alex-ID
agm003527273
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.72
ų
Cell a
4.4436
Å
Cell b
6.0569
Å
Cell c
7.5964
Å
α angle
113.49
°
β angle
107.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8ZnSi2
Li
8.00 · 72.7%
Zn
1.00 · 9.1%
Si
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-29.0171
eV
Raw total energy
-29.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
3.0250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_310_spg12

Decomposition

Li3ZnSi Li17Si4 LiZn

Computed at

2022-03-15 18:29:17.982675

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: agm003527273).

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 agm003527273
data_agm003527273
_cell_length_a     4.44363
_cell_length_b     6.05689
_cell_length_c     7.59644
_cell_angle_alpha  113.48915
_cell_angle_beta   107.00655
_cell_angle_gamma  90.00000
_cell_volume       177.72224
_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
  Li1 Li 0.33833 0.56712 0.67667 1.00000
  Li2 Li 0.66175 0.89071 0.32350 1.00000
  Li3 Li 0.82619 0.82616 0.65237 1.00000
  Li4 Li 0.99998 0.28726 0.99996 1.00000
  Li5 Li 0.17381 0.17384 0.34763 1.00000
  Li6 Li 0.33825 0.10929 0.67650 1.00000
  Li7 Li 0.66167 0.43288 0.32333 1.00000
  Li8 Li 0.00002 0.71274 0.00004 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.82004 0.32007 0.64008 1.00000
  Si2 Si 0.17996 0.67993 0.35992 1.00000
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