Navigation

HEAS Data Platform · Materials Science Database

Ni2BiO4

Alexandria ALEX

Alex-ID: agm044005473 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Ni2BiO4
Alex-ID
agm044005473
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
174.51
ų
Cell a
6.2725
Å
Cell b
6.2725
Å
Cell c
6.2725
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2BiO4
Ni
4.00 · 28.6%
Bi
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.1227
eV/atom
Corrected total energy
-86.2809
eV
Raw total energy
-72.0066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0211
eV
DOS at Fermi level
4.3817
Total magnetisation
6.6809
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Bi4O7 Ni4Bi2O9 NiO

Computed at

2024-11-02 14:27:18.318424

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: agm044005473).

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 agm044005473
data_agm044005473
_cell_length_a     6.27252
_cell_length_b     6.27252
_cell_length_c     6.27252
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       174.50662
_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
  Ni1 Ni 0.12500 0.62500 0.12500 1.00000
  Ni2 Ni 0.12500 0.12500 0.12500 1.00000
  Ni3 Ni 0.62500 0.12500 0.12500 1.00000
  Ni4 Ni 0.12500 0.12500 0.62500 1.00000
  Bi1 Bi 0.75000 0.75000 0.75000 1.00000
  Bi2 Bi 0.50000 0.50000 0.50000 1.00000
  O1 O 0.35971 0.92088 0.35971 1.00000
  O2 O 0.89029 0.32912 0.89029 1.00000
  O3 O 0.35971 0.35971 0.35971 1.00000
  O4 O 0.92088 0.35971 0.35971 1.00000
  O5 O 0.35971 0.35971 0.92088 1.00000
  O6 O 0.89029 0.89029 0.89029 1.00000
  O7 O 0.32912 0.89029 0.89029 1.00000
  O8 O 0.89029 0.89029 0.32912 1.00000
Get direct link