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NbBiO4

Alexandria ALEX

Alex-ID: agm002173532 · Space group: I4_1/amd (#141)

Basic Information

Formula
NbBiO4
Alex-ID
agm002173532
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
194.08
ų
Cell a
6.3307
Å
Cell b
6.3299
Å
Cell c
6.3307
Å
α angle
106.98
°
β angle
114.60
°
γ angle
106.98
°

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
0.0788
eV/atom
Formation energy
-2.4489
eV/atom
Corrected total energy
-96.9543
eV
Raw total energy
-91.3359
eV

Electronic Structure

Indirect band gap
3.3280
eV
Direct band gap
3.3549
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

NbBiO4

Computed at

2018-08-21 04:33:35

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: agm002173532).

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 agm002173532
data_agm002173532
_cell_length_a     6.33073
_cell_length_b     6.32990
_cell_length_c     6.33069
_cell_angle_alpha  106.97823
_cell_angle_beta   114.59537
_cell_angle_gamma  106.97561
_cell_volume       194.08317
_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 0.37502 0.75002 0.62503 1.00000
  Nb2 Nb 0.62498 0.25000 0.37497 1.00000
  Bi1 Bi 0.12501 0.25001 0.87498 1.00000
  Bi2 Bi 0.87499 0.75001 0.12502 1.00000
  O1 O 0.25759 0.06050 0.19703 1.00000
  O2 O 0.19708 0.56051 0.25763 1.00000
  O3 O 0.36348 0.56054 0.80293 1.00000
  O4 O 0.19713 0.93950 0.63658 1.00000
  O5 O 0.80288 0.06052 0.36343 1.00000
  O6 O 0.63652 0.43948 0.19707 1.00000
  O7 O 0.80291 0.43951 0.74237 1.00000
  O8 O 0.74241 0.93952 0.80297 1.00000
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