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LiZn(SbO2)4

Alexandria ALEX

Alex-ID: agm005223150 · Space group: P1 (#1)

Basic Information

Formula
LiZn(SbO2)4
Alex-ID
agm005223150
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.33
ų
Cell a
3.4605
Å
Cell b
6.6059
Å
Cell c
9.5111
Å
α angle
75.20
°
β angle
83.57
°
γ angle
84.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZn(SbO2)4
Li
1.00 · 7.1%
Zn
1.00 · 7.1%
Sb
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1444
eV/atom
Formation energy
-1.7139
eV/atom
Corrected total energy
-83.3425
eV
Raw total energy
-77.7242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_103_spg1

Decomposition

LiSbO3 Sb2O3 ZnO LiSbO2

Computed at

2023-05-06 16:52:17.469232

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: agm005223150).

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 agm005223150
data_agm005223150
_cell_length_a     3.46054
_cell_length_b     6.60587
_cell_length_c     9.51110
_cell_angle_alpha  75.19559
_cell_angle_beta   83.56561
_cell_angle_gamma  84.34072
_cell_volume       208.32587
_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 0.60518 0.76200 0.25121 1.00000
  Zn1 Zn 0.50095 0.31762 0.79894 1.00000
  Sb1 Sb 0.68481 0.76945 0.56062 1.00000
  Sb2 Sb 0.05400 0.85031 0.87801 1.00000
  Sb3 Sb 0.88946 0.26259 0.09332 1.00000
  Sb4 Sb 0.14194 0.37182 0.43062 1.00000
  O1 O 0.74060 0.42509 0.27390 1.00000
  O2 O 0.47899 0.06116 0.16816 1.00000
  O3 O 0.56596 0.95897 0.76232 1.00000
  O4 O 0.12593 0.69240 0.70247 1.00000
  O5 O 0.12971 0.68331 0.38614 1.00000
  O6 O 0.00779 0.17635 0.88342 1.00000
  O7 O 0.66678 0.44831 0.58922 1.00000
  O8 O 0.46574 0.45131 0.98159 1.00000
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