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SiNiO3

Alexandria ALEX

Alex-ID: agm014614726 · Space group: C2/c (#15)

Basic Information

Formula
SiNiO3
Alex-ID
agm014614726
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.86
ų
Cell a
6.7229
Å
Cell b
6.7229
Å
Cell c
5.3463
Å
α angle
73.07
°
β angle
73.07
°
γ angle
82.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiNiO3
Si
4.00 · 20.0%
Ni
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-2.3128
eV/atom
Corrected total energy
-150.5824
eV
Raw total energy
-133.4989
eV

Electronic Structure

Indirect band gap
3.6656
eV
Direct band gap
3.7160
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9925
μB

Additional Information

Prototype ID

ABC3_536_spg15

Decomposition

Si(NiO2)2 SiO2

Computed at

2024-11-02 14:26:25.177377

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: agm014614726).

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 agm014614726
data_agm014614726
_cell_length_a     6.72291
_cell_length_b     6.72291
_cell_length_c     5.34630
_cell_angle_alpha  73.07154
_cell_angle_beta   73.07154
_cell_angle_gamma  82.40606
_cell_volume       220.85569
_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
  Si1 Si 0.20359 0.38316 0.70049 1.00000
  Si2 Si 0.61684 0.79641 0.79951 1.00000
  Si3 Si 0.38316 0.20359 0.20049 1.00000
  Si4 Si 0.79641 0.61684 0.29951 1.00000
  Ni1 Ni 0.25544 0.74456 0.25000 1.00000
  Ni2 Ni 0.74456 0.25544 0.75000 1.00000
  Ni3 Ni 0.09628 0.90372 0.75000 1.00000
  Ni4 Ni 0.90372 0.09628 0.25000 1.00000
  O1 O 0.37491 0.32175 0.88274 1.00000
  O2 O 0.67825 0.62509 0.61726 1.00000
  O3 O 0.62509 0.67825 0.11726 1.00000
  O4 O 0.32175 0.37491 0.38274 1.00000
  O5 O 0.12980 0.62613 0.65293 1.00000
  O6 O 0.37387 0.87020 0.84707 1.00000
  O7 O 0.87020 0.37387 0.34707 1.00000
  O8 O 0.62613 0.12980 0.15293 1.00000
  O9 O 0.20898 0.02614 0.33573 1.00000
  O10 O 0.97386 0.79102 0.16427 1.00000
  O11 O 0.02614 0.20898 0.83573 1.00000
  O12 O 0.79102 0.97386 0.66427 1.00000
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