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NbBiO4

Alexandria ALEX

Alex-ID: agm003733700 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NbBiO4
Alex-ID
agm003733700
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
175.54
ų
Cell a
3.9509
Å
Cell b
5.7313
Å
Cell c
8.0001
Å
α angle
90.00
°
β angle
104.30
°
γ angle
90.00
°

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
0.0167
eV/atom
Formation energy
-2.5110
eV/atom
Corrected total energy
-97.6996
eV
Raw total energy
-92.0812
eV

Electronic Structure

Indirect band gap
2.2482
eV
Direct band gap
2.6822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_25_spg36

Decomposition

NbBiO4

Computed at

2022-04-18 19:37:39.486572

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: agm003733700).

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 agm003733700
data_agm003733700
_cell_length_a     3.95094
_cell_length_b     5.73125
_cell_length_c     8.00013
_cell_angle_alpha  90.00000
_cell_angle_beta   104.29590
_cell_angle_gamma  90.00000
_cell_volume       175.54397
_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 0.58250 0.78957 0.16500 1.00000
  Nb2 Nb 0.41750 0.28957 0.83500 1.00000
  Bi1 Bi 0.80496 0.83924 0.60991 1.00000
  Bi2 Bi 0.19504 0.33924 0.39009 1.00000
  O1 O 0.90571 0.24226 0.81142 1.00000
  O2 O 0.09429 0.74226 0.18858 1.00000
  O3 O 0.48389 0.97575 0.96779 1.00000
  O4 O 0.51611 0.47575 0.03221 1.00000
  O5 O 0.69900 0.55714 0.39801 1.00000
  O6 O 0.30100 0.05714 0.60199 1.00000
  O7 O 0.67467 0.02944 0.34934 1.00000
  O8 O 0.32533 0.52945 0.65066 1.00000
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