Navigation

HEAS Data Platform · Materials Science Database

NbBiO4

Alexandria ALEX

Alex-ID: agm002173530 · Space group: C2/c (#15)

Basic Information

Formula
NbBiO4
Alex-ID
agm002173530
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.93
ų
Cell a
5.5117
Å
Cell b
5.2142
Å
Cell c
6.9438
Å
α angle
113.93
°
β angle
115.19
°
γ angle
85.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBiO4
Nb
2.00 · 16.7%
Bi
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.5251
eV/atom
Corrected total energy
-97.8677
eV
Raw total energy
-92.2494
eV

Electronic Structure

Indirect band gap
2.6250
eV
Direct band gap
2.6987
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

NbBiO4

Computed at

2018-06-15 15:22:33

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: agm002173530).

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 agm002173530
data_agm002173530
_cell_length_a     5.51172
_cell_length_b     5.21419
_cell_length_c     6.94380
_cell_angle_alpha  113.93405
_cell_angle_beta   115.18501
_cell_angle_gamma  85.62828
_cell_volume       163.93497
_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 0.89608 0.14605 0.29215 1.00000
  Nb2 Nb 0.10391 0.85395 0.70786 1.00000
  Bi1 Bi 0.37022 0.62020 0.24043 1.00000
  Bi2 Bi 0.62978 0.37980 0.75957 1.00000
  O1 O 0.36168 0.71442 0.91421 1.00000
  O2 O 0.05256 0.19979 0.91424 1.00000
  O3 O 0.63832 0.28558 0.08579 1.00000
  O4 O 0.94744 0.80021 0.08576 1.00000
  O5 O 0.27253 0.98913 0.56402 1.00000
  O6 O 0.79148 0.57489 0.56402 1.00000
  O7 O 0.20852 0.42511 0.43598 1.00000
  O8 O 0.72747 0.01087 0.43598 1.00000
Get direct link