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ZnNiO2

Alexandria ALEX

Alex-ID: agm005227558 · Space group: C2/m (#12)

Basic Information

Formula
ZnNiO2
Alex-ID
agm005227558
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.93
ų
Cell a
8.1167
Å
Cell b
8.1167
Å
Cell c
11.3646
Å
α angle
46.56
°
β angle
46.56
°
γ angle
20.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNiO2
Zn
4.00 · 25.0%
Ni
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-1.1541
eV/atom
Corrected total energy
-86.3804
eV
Raw total energy
-72.1061
eV

Electronic Structure

Indirect band gap
0.6385
eV
Direct band gap
0.6761
eV
DOS at Fermi level
-0.0265
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_6977_spg12

Decomposition

NiO ZnO

Computed at

2023-05-07 09:22:01.795692

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: agm005227558).

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 agm005227558
data_agm005227558
_cell_length_a     8.11672
_cell_length_b     8.11672
_cell_length_c     11.36460
_cell_angle_alpha  46.55838
_cell_angle_beta   46.55838
_cell_angle_gamma  20.89709
_cell_volume       190.92500
_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 0.32690 0.32690 0.75421 1.00000
  Zn2 Zn 0.67310 0.67310 0.24579 1.00000
  Zn3 Zn 0.07799 0.07799 0.60388 1.00000
  Zn4 Zn 0.92201 0.92201 0.39612 1.00000
  Ni1 Ni 0.59377 0.59377 0.08079 1.00000
  Ni2 Ni 0.17683 0.17683 0.72867 1.00000
  Ni3 Ni 0.82317 0.82317 0.27133 1.00000
  Ni4 Ni 0.40623 0.40623 0.91921 1.00000
  O1 O 0.84946 0.84946 0.07266 1.00000
  O2 O 0.41347 0.41347 0.27370 1.00000
  O3 O 0.58653 0.58653 0.72630 1.00000
  O4 O 0.15054 0.15054 0.92734 1.00000
  O5 O 0.09450 0.09450 0.22517 1.00000
  O6 O 0.80849 0.80849 0.62966 1.00000
  O7 O 0.90550 0.90550 0.77483 1.00000
  O8 O 0.19151 0.19151 0.37034 1.00000
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