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HEAS Data Platform · Materials Science Database

ZnNi2O5

Alexandria ALEX

Alex-ID: agm005276485 · Space group: Pmmn (#59)

Basic Information

Formula
ZnNi2O5
Alex-ID
agm005276485
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
242.03
ų
Cell a
3.8541
Å
Cell b
5.8204
Å
Cell c
10.7895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnNi2O5
Zn
2.00 · 12.5%
Ni
4.00 · 25.0%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.8089
eV/atom
Corrected total energy
-88.2161
eV
Raw total energy
-72.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0807
eV
DOS at Fermi level
8.9541
Total magnetisation
7.9999
μB

Additional Information

Prototype ID

AB2C5_772_spg59

Decomposition

NiO8 NiO ZnO

Computed at

2023-05-07 10:30:15.155684

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: agm005276485).

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 agm005276485
data_agm005276485
_cell_length_a     3.85412
_cell_length_b     5.82036
_cell_length_c     10.78952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.03435
_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 0.00000 0.73902 0.50000 1.00000
  Zn2 Zn 0.50000 0.26098 0.00000 1.00000
  Ni1 Ni 0.50000 0.50414 0.65299 1.00000
  Ni2 Ni 0.00000 0.49586 0.84701 1.00000
  Ni3 Ni 0.00000 0.49586 0.15299 1.00000
  Ni4 Ni 0.50000 0.50414 0.34701 1.00000
  O1 O 0.00000 0.30616 0.00000 1.00000
  O2 O 0.50000 0.69384 0.50000 1.00000
  O3 O 0.00000 0.57386 0.66963 1.00000
  O4 O 0.50000 0.42614 0.83037 1.00000
  O5 O 0.00000 0.57386 0.33037 1.00000
  O6 O 0.50000 0.42614 0.16963 1.00000
  O7 O 0.50000 0.20157 0.43875 1.00000
  O8 O 0.00000 0.79843 0.06125 1.00000
  O9 O 0.00000 0.79843 0.93875 1.00000
  O10 O 0.50000 0.20157 0.56125 1.00000
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