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NbBr4NO

Alexandria ALEX

Alex-ID: agm005283510 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NbBr4NO
Alex-ID
agm005283510
Elements
4
Sites
21
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
609.55
ų
Cell a
8.8347
Å
Cell b
8.8347
Å
Cell c
8.9300
Å
α angle
69.35
°
β angle
69.35
°
γ angle
85.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBr4NO
Nb
3.00 · 14.3%
Br
12.00 · 57.1%
N
3.00 · 14.3%
O
3.00 · 14.3%

Energy & Stability

Energy above hull
0.7527
eV/atom
Formation energy
-0.3120
eV/atom
Corrected total energy
-95.5686
eV
Raw total energy
-93.4617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.7347
Total magnetisation
7.5298
μB

Additional Information

Prototype ID

ABCD4_1030_spg12

Decomposition

NbBr3O N2 Br

Computed at

2023-05-08 19:43:45.048507

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: agm005283510).

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 agm005283510
data_agm005283510
_cell_length_a     8.83471
_cell_length_b     8.83471
_cell_length_c     8.93002
_cell_angle_alpha  69.34744
_cell_angle_beta   69.34744
_cell_angle_gamma  85.36211
_cell_volume       609.54588
_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 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.16864 0.16864 0.34364 1.00000
  Nb3 Nb 0.83136 0.83136 0.65636 1.00000
  Br1 Br 0.55816 0.55816 0.26002 1.00000
  Br2 Br 0.44184 0.44184 0.73998 1.00000
  Br3 Br 0.29107 0.70893 0.00000 1.00000
  Br4 Br 0.70893 0.29107 0.00000 1.00000
  Br5 Br 0.97410 0.31402 0.20614 1.00000
  Br6 Br 0.31402 0.97410 0.20614 1.00000
  Br7 Br 0.02590 0.68598 0.79386 1.00000
  Br8 Br 0.68598 0.02590 0.79386 1.00000
  Br9 Br 0.09602 0.34918 0.54178 1.00000
  Br10 Br 0.34918 0.09602 0.54178 1.00000
  Br11 Br 0.90398 0.65082 0.45822 1.00000
  Br12 Br 0.65082 0.90398 0.45822 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.39191 0.60809 0.50000 1.00000
  N3 N 0.60809 0.39191 0.50000 1.00000
  O1 O 0.33586 0.33586 0.16698 1.00000
  O2 O 0.66414 0.66414 0.83302 1.00000
  O3 O 0.00000 0.00000 0.50000 1.00000
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