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LiZn4(SnO2)4

Alexandria ALEX

Alex-ID: agm005249341 · Space group: Cm (#8)

Basic Information

Formula
LiZn4(SnO2)4
Alex-ID
agm005249341
Elements
4
Sites
17
Space group
Cm (#8)
Crystal system
monoclinic
Volume
274.28
ų
Cell a
3.3473
Å
Cell b
10.6440
Å
Cell c
8.2259
Å
α angle
74.00
°
β angle
78.29
°
γ angle
80.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn4(SnO2)4
Li
1.00 · 5.9%
Zn
4.00 · 23.5%
Sn
4.00 · 23.5%
O
8.00 · 47.1%

Energy & Stability

Energy above hull
0.1122
eV/atom
Formation energy
-1.6002
eV/atom
Corrected total energy
-89.9079
eV
Raw total energy
-84.2895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D8_12_spg8

Decomposition

Li2SnO3 ZnO Sn SnO

Computed at

2023-05-07 14:16:34.193515

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: agm005249341).

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 agm005249341
data_agm005249341
_cell_length_a     3.34734
_cell_length_b     10.64399
_cell_length_c     8.22595
_cell_angle_alpha  74.00474
_cell_angle_beta   78.28702
_cell_angle_gamma  80.97076
_cell_volume       274.27687
_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 0.75507 0.07721 0.90658 1.00000
  Zn1 Zn 0.12096 0.00849 0.24356 1.00000
  Zn2 Zn 0.95648 0.89952 0.68139 1.00000
  Zn3 Zn 0.54688 0.28183 0.11999 1.00000
  Zn4 Zn 0.33607 0.80231 0.01973 1.00000
  Sn1 Sn 0.62618 0.71190 0.52905 1.00000
  Sn2 Sn 0.85657 0.51932 0.26265 1.00000
  Sn3 Sn 0.14655 0.40908 0.79250 1.00000
  Sn4 Sn 0.38727 0.20191 0.51750 1.00000
  O1 O 0.88285 0.08739 0.64091 1.00000
  O2 O 0.84271 0.70733 0.10151 1.00000
  O3 O 0.01511 0.39346 0.07184 1.00000
  O4 O 0.10244 0.84626 0.44248 1.00000
  O5 O 0.47250 0.80165 0.74724 1.00000
  O6 O 0.24550 0.99063 0.01233 1.00000
  O7 O 0.54165 0.11351 0.29756 1.00000
  O8 O 0.67488 0.27760 0.86734 1.00000
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