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HEAS Data Platform · Materials Science Database

ZnSiNiO5

Alexandria ALEX

Alex-ID: agm005261053 · Space group: C2/c (#15)

Basic Information

Formula
ZnSiNiO5
Alex-ID
agm005261053
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
178.51
ų
Cell a
5.4269
Å
Cell b
5.4269
Å
Cell c
6.9300
Å
α angle
71.62
°
β angle
71.62
°
γ angle
96.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnSiNiO5
Zn
2.00 · 12.5%
Si
2.00 · 12.5%
Ni
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2253
eV/atom
Formation energy
-1.7459
eV/atom
Corrected total energy
-102.4867
eV
Raw total energy
-91.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.8122
Total magnetisation
1.3029
μB

Additional Information

Prototype ID

ABCD5_253_spg2

Decomposition

Zn2SiO4 Si6O13 Si(NiO2)2 NiO8

Computed at

2023-05-07 10:16:42.081726

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: agm005261053).

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 agm005261053
data_agm005261053
_cell_length_a     5.42687
_cell_length_b     5.42687
_cell_length_c     6.93003
_cell_angle_alpha  71.62247
_cell_angle_beta   71.62247
_cell_angle_gamma  96.62351
_cell_volume       178.50702
_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 0.18719 0.81281 0.75000 1.00000
  Zn2 Zn 0.81281 0.18719 0.25000 1.00000
  Si1 Si 0.84602 0.15398 0.75000 1.00000
  Si2 Si 0.15398 0.84602 0.25000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  O1 O 0.75134 0.28209 0.93886 1.00000
  O2 O 0.71791 0.24866 0.56114 1.00000
  O3 O 0.24866 0.71791 0.06114 1.00000
  O4 O 0.28209 0.75134 0.43886 1.00000
  O5 O 0.82330 0.80085 0.35067 1.00000
  O6 O 0.19915 0.17670 0.14933 1.00000
  O7 O 0.17670 0.19915 0.64933 1.00000
  O8 O 0.80085 0.82330 0.85067 1.00000
  O9 O 0.57482 0.42518 0.25000 1.00000
  O10 O 0.42518 0.57482 0.75000 1.00000
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