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NbBr

Alexandria ALEX

Alex-ID: agm004449786 · Space group: I-43m (#217)

Basic Information

Formula
NbBr
Alex-ID
agm004449786
Elements
2
Sites
16
Space group
I-43m (#217)
Crystal system
cubic
Volume
619.96
ų
Cell a
8.5268
Å
Cell b
8.5268
Å
Cell c
8.5268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBr
Nb
8.00 · 50.0%
Br
8.00 · 50.0%

Energy & Stability

Energy above hull
0.8978
eV/atom
Formation energy
0.2555
eV/atom
Corrected total energy
-89.8526
eV
Raw total energy
-89.8526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6756
Total magnetisation
4.2635
μB

Additional Information

Prototype ID

AB_2161_spg217

Decomposition

Nb3Br7 Nb

Computed at

2022-05-29 14:19:44.305918

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: agm004449786).

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 agm004449786
data_agm004449786
_cell_length_a     8.52682
_cell_length_b     8.52682
_cell_length_c     8.52682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       619.95701
_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 0.39349 0.39349 0.39349 1.00000
  Nb2 Nb 0.39349 0.60651 0.60651 1.00000
  Nb3 Nb 0.60651 0.39349 0.60651 1.00000
  Nb4 Nb 0.60651 0.60651 0.39349 1.00000
  Nb5 Nb 0.89349 0.89349 0.89349 1.00000
  Nb6 Nb 0.89349 0.10651 0.10651 1.00000
  Nb7 Nb 0.10651 0.89349 0.10651 1.00000
  Nb8 Nb 0.10651 0.10651 0.89349 1.00000
  Br1 Br 0.20321 0.20321 0.20321 1.00000
  Br2 Br 0.20321 0.79679 0.79679 1.00000
  Br3 Br 0.79679 0.20321 0.79679 1.00000
  Br4 Br 0.79679 0.79679 0.20321 1.00000
  Br5 Br 0.70321 0.70321 0.70321 1.00000
  Br6 Br 0.70321 0.29679 0.29679 1.00000
  Br7 Br 0.29679 0.70321 0.29679 1.00000
  Br8 Br 0.29679 0.29679 0.70321 1.00000
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