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Zn(SbO2)2

Alexandria ALEX

Alex-ID: agm005266573 · Space group: Cmcm (#63)

Basic Information

Formula
Zn(SbO2)2
Alex-ID
agm005266573
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
261.28
ų
Cell a
5.3980
Å
Cell b
5.3980
Å
Cell c
15.0543
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(SbO2)2
Zn
2.00 · 14.3%
Sb
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3477
eV/atom
Formation energy
-1.4151
eV/atom
Corrected total energy
-78.5232
eV
Raw total energy
-72.9049
eV

Electronic Structure

Indirect band gap
1.2039
eV
Direct band gap
1.3979
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1820_spg63

Decomposition

Sb2O3 ZnO

Computed at

2023-05-06 19:48:50.617905

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: agm005266573).

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 agm005266573
data_agm005266573
_cell_length_a     5.39796
_cell_length_b     5.39796
_cell_length_c     15.05425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.44206
_cell_volume       261.27612
_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
  Zn1 Zn 0.56650 0.43350 0.25000 1.00000
  Zn2 Zn 0.43350 0.56650 0.75000 1.00000
  Sb1 Sb 0.13731 0.86269 0.55859 1.00000
  Sb2 Sb 0.86269 0.13731 0.44141 1.00000
  Sb3 Sb 0.13731 0.86269 0.94141 1.00000
  Sb4 Sb 0.86269 0.13731 0.05859 1.00000
  O1 O 0.77710 0.22290 0.93543 1.00000
  O2 O 0.22290 0.77710 0.06457 1.00000
  O3 O 0.22290 0.77710 0.43543 1.00000
  O4 O 0.77710 0.22290 0.56457 1.00000
  O5 O 0.97865 0.02135 0.75000 1.00000
  O6 O 0.02135 0.97865 0.25000 1.00000
  O7 O 0.50000 0.50000 0.50000 1.00000
  O8 O 0.50000 0.50000 0.00000 1.00000
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