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ZnO2

Alexandria ALEX

Alex-ID: agm005235871 · Space group: Pnma (#62)

Basic Information

Formula
ZnO2
Alex-ID
agm005235871
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
129.90
ų
Cell a
3.2508
Å
Cell b
5.2485
Å
Cell c
7.6133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnO2
Zn
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5631
eV/atom
Formation energy
-0.7237
eV/atom
Corrected total energy
-53.4625
eV
Raw total energy
-47.8441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.7262
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

AB2_123_spg7

Decomposition

ZnO6 ZnO

Computed at

2023-05-05 07:25:34.173675

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: agm005235871).

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 agm005235871
data_agm005235871
_cell_length_a     3.25075
_cell_length_b     5.24853
_cell_length_c     7.61331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.89601
_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 0.75000 0.83587 0.15397 1.00000
  Zn2 Zn 0.25000 0.33587 0.34603 1.00000
  Zn3 Zn 0.25000 0.16413 0.84603 1.00000
  Zn4 Zn 0.75000 0.66413 0.65397 1.00000
  O1 O 0.25000 0.59683 0.12972 1.00000
  O2 O 0.75000 0.09683 0.37028 1.00000
  O3 O 0.75000 0.40317 0.87028 1.00000
  O4 O 0.25000 0.90317 0.62972 1.00000
  O5 O 0.75000 0.91397 0.87867 1.00000
  O6 O 0.25000 0.41397 0.62133 1.00000
  O7 O 0.25000 0.08603 0.12133 1.00000
  O8 O 0.75000 0.58603 0.37867 1.00000
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