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LiZn4(SnO2)4

Alexandria ALEX

Alex-ID: agm005286015 · Space group: C2/m (#12)

Basic Information

Formula
LiZn4(SnO2)4
Alex-ID
agm005286015
Elements
4
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.59
ų
Cell a
3.3713
Å
Cell b
9.0371
Å
Cell c
8.9362
Å
α angle
80.45
°
β angle
79.26
°
γ angle
79.56
°

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
0.1546
eV/atom
Formation energy
-1.5579
eV/atom
Corrected total energy
-89.1878
eV
Raw total energy
-83.5695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D8_15_spg12

Decomposition

Li2SnO3 ZnO Sn SnO

Computed at

2023-05-07 12:23:22.133767

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: agm005286015).

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 agm005286015
data_agm005286015
_cell_length_a     3.37131
_cell_length_b     9.03708
_cell_length_c     8.93624
_cell_angle_alpha  80.44958
_cell_angle_beta   79.26346
_cell_angle_gamma  79.55649
_cell_volume       260.58905
_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 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.66308 0.92920 0.24624 1.00000
  Zn2 Zn 0.33692 0.07080 0.75376 1.00000
  Zn3 Zn 0.07038 0.23691 0.13227 1.00000
  Zn4 Zn 0.92962 0.76309 0.86773 1.00000
  Sn1 Sn 0.14985 0.66336 0.54264 1.00000
  Sn2 Sn 0.36120 0.60812 0.16311 1.00000
  Sn3 Sn 0.63880 0.39188 0.83689 1.00000
  Sn4 Sn 0.85015 0.33664 0.45736 1.00000
  O1 O 0.38542 0.18847 0.53295 1.00000
  O2 O 0.46778 0.63711 0.91373 1.00000
  O3 O 0.53222 0.36289 0.08627 1.00000
  O4 O 0.61458 0.81153 0.46705 1.00000
  O5 O 0.89883 0.95853 0.73917 1.00000
  O6 O 0.80876 0.76693 0.10947 1.00000
  O7 O 0.10117 0.04147 0.26083 1.00000
  O8 O 0.19124 0.23307 0.89053 1.00000
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