Navigation

HEAS Data Platform · Materials Science Database

NiSbO4

Alexandria ALEX

Alex-ID: agm002173603 · Space group: Imma (#74)

Basic Information

Formula
NiSbO4
Alex-ID
agm002173603
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
155.19
ų
Cell a
5.7245
Å
Cell b
6.0974
Å
Cell c
6.0974
Å
α angle
93.18
°
β angle
62.00
°
γ angle
62.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiSbO4
Sb
2.00 · 16.7%
O
8.00 · 66.7%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1849
eV/atom
Formation energy
-1.3013
eV/atom
Corrected total energy
-75.0942
eV
Raw total energy
-65.1479
eV

Electronic Structure

Indirect band gap
0.5950
eV
Direct band gap
0.9007
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC4_63_spg74

Decomposition

Ni4Sb2O9 Ni(SbO3)2 NiO8

Computed at

2018-06-15 16:21:23

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: agm002173603).

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 agm002173603
data_agm002173603
_cell_length_a     5.72452
_cell_length_b     6.09735
_cell_length_c     6.09737
_cell_angle_alpha  93.18103
_cell_angle_beta   62.00091
_cell_angle_gamma  62.00136
_cell_volume       155.18543
_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 0.50000 0.50000 0.50000 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.98375 0.25310 0.24689 1.00000
  O2 O 0.45875 0.31208 0.77037 1.00000
  O3 O 0.95875 0.27037 0.81208 1.00000
  O4 O 0.48375 0.74689 0.75309 1.00000
  O5 O 0.51625 0.25311 0.24691 1.00000
  O6 O 0.04125 0.72963 0.18792 1.00000
  O7 O 0.54125 0.68792 0.22963 1.00000
  O8 O 0.01625 0.74690 0.75311 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
Get direct link