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Li3Zn2Sn3

Alexandria ALEX

Alex-ID: agm005580098 · Space group: Cmcm (#63)

Basic Information

Formula
Li3Zn2Sn3
Alex-ID
agm005580098
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
338.21
ų
Cell a
4.6080
Å
Cell b
4.8256
Å
Cell c
17.3102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
118.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Zn2Sn3
Li
6.00 · 37.5%
Zn
4.00 · 25.0%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
-0.1673
eV/atom
Corrected total energy
-43.2900
eV
Raw total energy
-43.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_272_spg63

Decomposition

LiZn3 Li2ZnSn2 Li3(ZnSn2)2

Computed at

2023-06-06 00:40:06.906989

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: agm005580098).

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 agm005580098
data_agm005580098
_cell_length_a     4.60799
_cell_length_b     4.82562
_cell_length_c     17.31017
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  118.51906
_cell_volume       338.20979
_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 0.99733 0.99467 0.33428 1.00000
  Li2 Li 0.00267 0.00533 0.83428 1.00000
  Li3 Li 0.99733 0.99467 0.16572 1.00000
  Li4 Li 0.00267 0.00533 0.66572 1.00000
  Li5 Li 0.68950 0.37899 0.25000 1.00000
  Li6 Li 0.31050 0.62101 0.75000 1.00000
  Zn1 Zn 0.71534 0.43069 0.90508 1.00000
  Zn2 Zn 0.28466 0.56931 0.40508 1.00000
  Zn3 Zn 0.71534 0.43069 0.59492 1.00000
  Zn4 Zn 0.28466 0.56931 0.09492 1.00000
  Sn1 Sn 0.61319 0.22638 0.43265 1.00000
  Sn2 Sn 0.38681 0.77362 0.93265 1.00000
  Sn3 Sn 0.61319 0.22638 0.06735 1.00000
  Sn4 Sn 0.38681 0.77362 0.56735 1.00000
  Sn5 Sn 0.36608 0.73216 0.25000 1.00000
  Sn6 Sn 0.63392 0.26784 0.75000 1.00000
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