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Zn(Ni2O5)2

Alexandria ALEX

Alex-ID: agm005263448 · Space group: C2/m (#12)

Basic Information

Formula
Zn(Ni2O5)2
Alex-ID
agm005263448
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.80
ų
Cell a
5.4054
Å
Cell b
5.4054
Å
Cell c
10.9665
Å
α angle
85.55
°
β angle
85.55
°
γ angle
30.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(Ni2O5)2
Zn
1.00 · 6.7%
Ni
4.00 · 26.7%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.3017
eV/atom
Formation energy
-0.5520
eV/atom
Corrected total energy
-82.2756
eV
Raw total energy
-66.5967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1016
eV
DOS at Fermi level
2.1185
Total magnetisation
2.0103
μB

Additional Information

Prototype ID

AB4C10_37_spg12

Decomposition

NiO8 NiO ZnO

Computed at

2023-05-06 23:36:26.531126

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: agm005263448).

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 agm005263448
data_agm005263448
_cell_length_a     5.40544
_cell_length_b     5.40544
_cell_length_c     10.96649
_cell_angle_alpha  85.55186
_cell_angle_beta   85.55186
_cell_angle_gamma  30.43702
_cell_volume       161.80065
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.39357 0.39357 0.79127 1.00000
  Ni2 Ni 0.79738 0.79738 0.59742 1.00000
  Ni3 Ni 0.20262 0.20262 0.40258 1.00000
  Ni4 Ni 0.60643 0.60643 0.20873 1.00000
  O1 O 0.41159 0.41159 0.61953 1.00000
  O2 O 0.81677 0.81677 0.42572 1.00000
  O3 O 0.22179 0.22179 0.23086 1.00000
  O4 O 0.62566 0.62566 0.03847 1.00000
  O5 O 0.00799 0.00799 0.81029 1.00000
  O6 O 0.18323 0.18323 0.57428 1.00000
  O7 O 0.58841 0.58841 0.38047 1.00000
  O8 O 0.99201 0.99201 0.18971 1.00000
  O9 O 0.37434 0.37434 0.96153 1.00000
  O10 O 0.77821 0.77821 0.76914 1.00000
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