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Na4Ni3(BiO5)2

Alexandria ALEX

Alex-ID: agm009376958 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na4Ni3(BiO5)2
Alex-ID
agm009376958
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.32
ų
Cell a
8.4020
Å
Cell b
8.4020
Å
Cell c
5.7821
Å
α angle
84.61
°
β angle
95.39
°
γ angle
37.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ni3(BiO5)2
Na
4.00 · 21.1%
Ni
3.00 · 15.8%
Bi
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-1.4417
eV/atom
Corrected total energy
-107.3641
eV
Raw total energy
-93.8492
eV

Electronic Structure

Indirect band gap
0.8147
eV
Direct band gap
0.8195
eV
DOS at Fermi level
-0.2283
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C4D10_8_spg12

Decomposition

NaO4 Bi4O7 Ni4Bi2O9 Na3Ni2BiO6

Computed at

2025-02-05 18:27:49

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: agm009376958).

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 agm009376958
data_agm009376958
_cell_length_a     8.40195
_cell_length_b     8.40195
_cell_length_c     5.78206
_cell_angle_alpha  84.60514
_cell_angle_beta   95.39486
_cell_angle_gamma  37.78624
_cell_volume       239.31938
_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 0.59607 0.59607 0.50000 1.00000
  Na2 Na 0.40393 0.40393 0.50000 1.00000
  Na3 Na 0.19997 0.19997 0.50000 1.00000
  Na4 Na 0.80003 0.80003 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.69971 0.69971 0.00000 1.00000
  Ni3 Ni 0.30029 0.30029 0.00000 1.00000
  Bi1 Bi 0.89544 0.89544 0.00000 1.00000
  Bi2 Bi 0.10456 0.10456 0.00000 1.00000
  O1 O 0.23939 0.76061 0.20239 1.00000
  O2 O 0.76061 0.23939 0.79761 1.00000
  O3 O 0.82933 0.37573 0.19744 1.00000
  O4 O 0.62427 0.17067 0.19744 1.00000
  O5 O 0.17067 0.62427 0.80256 1.00000
  O6 O 0.37573 0.82933 0.80256 1.00000
  O7 O 0.43711 0.96429 0.21203 1.00000
  O8 O 0.03571 0.56289 0.21203 1.00000
  O9 O 0.96429 0.43711 0.78797 1.00000
  O10 O 0.56289 0.03571 0.78797 1.00000
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