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HEAS Data Platform · Materials Science Database

Ba2NiSbO6

Alexandria ALEX

Alex-ID: agm002299400 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2NiSbO6
Alex-ID
agm002299400
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
141.79
ų
Cell a
5.8522
Å
Cell b
5.8522
Å
Cell c
5.8536
Å
α angle
119.99
°
β angle
119.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NiSbO6
Sb
1.00 · 10.0%
Ba
2.00 · 20.0%
O
6.00 · 60.0%
Ni
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-2.1832
eV/atom
Corrected total energy
-65.3334
eV
Raw total energy
-58.9557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.9830
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba3NiSb2O9 BaNiO3

Computed at

2018-10-17 21:52:15

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: agm002299400).

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 agm002299400
data_agm002299400
_cell_length_a     5.85224
_cell_length_b     5.85224
_cell_length_c     5.85363
_cell_angle_alpha  119.99214
_cell_angle_beta   119.99214
_cell_angle_gamma  90.00000
_cell_volume       141.79401
_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 0.00000 1.00000
  Ba1 Ba 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  O1 O 0.74310 0.74307 0.00000 1.00000
  O2 O 0.25693 0.74310 0.00000 1.00000
  O3 O 0.74307 0.25690 0.00000 1.00000
  O4 O 0.25690 0.25693 0.00000 1.00000
  O5 O 0.25706 0.25706 0.51413 1.00000
  O6 O 0.74294 0.74294 0.48587 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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