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NiSbO3

Alexandria ALEX

Alex-ID: agm002228682 · Space group: P-1 (#2)

Basic Information

Formula
NiSbO3
Alex-ID
agm002228682
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
134.65
ų
Cell a
5.2725
Å
Cell b
5.3881
Å
Cell c
6.5471
Å
α angle
52.23
°
β angle
77.46
°
γ angle
66.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSbO3
Sb
2.00 · 20.0%
O
6.00 · 60.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3149
eV/atom
Formation energy
-1.2423
eV/atom
Corrected total energy
-61.9845
eV
Raw total energy
-53.4427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
2.3176
Total magnetisation
2.7464
μB

Additional Information

Prototype ID

ABC3_63_spg2

Decomposition

Ni(SbO3)2 Ni

Computed at

2018-07-13 06:33:42

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: agm002228682).

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 agm002228682
data_agm002228682
_cell_length_a     5.27250
_cell_length_b     5.38805
_cell_length_c     6.54712
_cell_angle_alpha  52.22812
_cell_angle_beta   77.45968
_cell_angle_gamma  66.42241
_cell_volume       134.64679
_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
  Sb1 Sb 0.17078 0.16818 0.51705 1.00000
  Sb2 Sb 0.82922 0.83180 0.48298 1.00000
  O1 O 0.14511 0.37280 0.70148 1.00000
  O2 O 0.10264 0.07875 0.27276 1.00000
  O3 O 0.50022 0.28199 0.26314 1.00000
  O4 O 0.49978 0.71801 0.73686 1.00000
  O5 O 0.89736 0.92125 0.72724 1.00000
  O6 O 0.85489 0.62720 0.29851 1.00000
  Ni1 Ni 0.34640 0.29945 0.97066 1.00000
  Ni2 Ni 0.65360 0.70055 0.02934 1.00000
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