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LiZr3Sn

Alexandria ALEX

Alex-ID: agm002514432 · Space group: Pm-3m (#221)

Basic Information

Formula
LiZr3Sn
Alex-ID
agm002514432
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
107.70
ų
Cell a
4.7578
Å
Cell b
4.7578
Å
Cell c
4.7578
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZr3Sn
Sn
1.00 · 20.0%
Zr
3.00 · 60.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6544
eV/atom
Formation energy
0.3367
eV/atom
Corrected total energy
-29.8776
eV
Raw total energy
-29.8776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Zr5Sn3 Li17Sn4 Zr

Computed at

2015-12-20 00:53:42

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: agm002514432).

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 agm002514432
data_agm002514432
_cell_length_a     4.75782
_cell_length_b     4.75782
_cell_length_c     4.75782
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.70217
_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
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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