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NaNi2BiO6

Alexandria ALEX

Alex-ID: agm005507029 · Space group: R3 (#146)

Basic Information

Formula
NaNi2BiO6
Alex-ID
agm005507029
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
114.94
ų
Cell a
5.6305
Å
Cell b
5.6305
Å
Cell c
5.6305
Å
α angle
56.14
°
β angle
56.14
°
γ angle
56.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi2BiO6
Na
1.00 · 10.0%
Ni
2.00 · 20.0%
Bi
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-1.0727
eV/atom
Corrected total energy
-57.2442
eV
Raw total energy
-48.7025
eV

Electronic Structure

Indirect band gap
0.2987
eV
Direct band gap
0.3747
eV
DOS at Fermi level
0.0347
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

NaO4 Ni4Bi2O9 Na3Ni2BiO6

Computed at

2023-03-20 12:11:34.288560

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: agm005507029).

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 agm005507029
data_agm005507029
_cell_length_a     5.63049
_cell_length_b     5.63049
_cell_length_c     5.63049
_cell_angle_alpha  56.14041
_cell_angle_beta   56.14041
_cell_angle_gamma  56.14041
_cell_volume       114.93977
_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
  Na1 Na 0.28488 0.28488 0.28488 1.00000
  Ni1 Ni 0.00847 0.00847 0.00847 1.00000
  Ni2 Ni 0.50229 0.50229 0.50229 1.00000
  Bi1 Bi 0.80099 0.80099 0.80099 1.00000
  O1 O 0.38126 0.72931 0.13459 1.00000
  O2 O 0.72931 0.13459 0.38126 1.00000
  O3 O 0.13459 0.38126 0.72931 1.00000
  O4 O 0.83415 0.65773 0.23212 1.00000
  O5 O 0.23212 0.83415 0.65773 1.00000
  O6 O 0.65773 0.23212 0.83415 1.00000
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