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NbBiO4

Alexandria ALEX

Alex-ID: agm003200575 · Space group: C2 (#5)

Basic Information

Formula
NbBiO4
Alex-ID
agm003200575
Elements
3
Sites
6
Space group
C2 (#5)
Crystal system
monoclinic
Volume
98.12
ų
Cell a
4.2266
Å
Cell b
4.2266
Å
Cell c
5.9707
Å
α angle
73.65
°
β angle
73.65
°
γ angle
87.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBiO4
Nb
1.00 · 16.7%
Bi
1.00 · 16.7%
O
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-2.4646
eV/atom
Corrected total energy
-48.5714
eV
Raw total energy
-45.7622
eV

Electronic Structure

Indirect band gap
2.4381
eV
Direct band gap
3.2076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_15_spg119

Decomposition

NbBiO4

Computed at

2021-12-03 04:12:55.164401

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: agm003200575).

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 agm003200575
data_agm003200575
_cell_length_a     4.22664
_cell_length_b     4.22664
_cell_length_c     5.97066
_cell_angle_alpha  73.65270
_cell_angle_beta   73.65270
_cell_angle_gamma  87.71279
_cell_volume       98.12340
_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
  Nb1 Nb 0.05781 0.94219 0.00000 1.00000
  Bi1 Bi 0.70257 0.29743 0.50000 1.00000
  O1 O 0.00446 0.48366 0.04929 1.00000
  O2 O 0.12574 0.16515 0.64970 1.00000
  O3 O 0.83485 0.87426 0.35030 1.00000
  O4 O 0.51634 0.99554 0.95071 1.00000
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