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NbI3Br2

Alexandria ALEX

Alex-ID: agm005880337 · Space group: C2/c (#15)

Basic Information

Formula
NbI3Br2
Alex-ID
agm005880337
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
518.85
ų
Cell a
7.9482
Å
Cell b
7.9482
Å
Cell c
12.9865
Å
α angle
52.97
°
β angle
52.97
°
γ angle
73.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbI3Br2
Nb
2.00 · 16.7%
I
6.00 · 50.0%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.5730
eV/atom
Corrected total energy
-43.0072
eV
Raw total energy
-43.0072
eV

Electronic Structure

Indirect band gap
1.0331
eV
Direct band gap
1.1227
eV
DOS at Fermi level
-0.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2175_spg15

Decomposition

NbI5 NbBr5

Computed at

2023-08-07 06:18:27.968678

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: agm005880337).

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 agm005880337
data_agm005880337
_cell_length_a     7.94818
_cell_length_b     7.94818
_cell_length_c     12.98650
_cell_angle_alpha  52.97123
_cell_angle_beta   52.97124
_cell_angle_gamma  73.51498
_cell_volume       518.85023
_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 0.66122 0.33878 0.25000 1.00000
  Nb2 Nb 0.33878 0.66122 0.75000 1.00000
  I1 I 0.37057 0.62943 0.25000 1.00000
  I2 I 0.62943 0.37057 0.75000 1.00000
  I3 I 0.10850 0.26857 0.06107 1.00000
  I4 I 0.73143 0.89150 0.43893 1.00000
  I5 I 0.89150 0.73143 0.93893 1.00000
  I6 I 0.26857 0.10850 0.56107 1.00000
  Br1 Br 0.79861 0.42273 0.34491 1.00000
  Br2 Br 0.57727 0.20139 0.15509 1.00000
  Br3 Br 0.42273 0.79861 0.84491 1.00000
  Br4 Br 0.20139 0.57727 0.65509 1.00000
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