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NbIBr3

Alexandria ALEX

Alex-ID: agm005752831 · Space group: P2_1/m (#11)

Basic Information

Formula
NbIBr3
Alex-ID
agm005752831
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
347.38
ų
Cell a
3.3271
Å
Cell b
8.7922
Å
Cell c
11.8776
Å
α angle
91.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIBr3
Nb
2.00 · 20.0%
I
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
-0.6384
eV/atom
Corrected total energy
-39.6615
eV
Raw total energy
-39.6615
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
5.2306
Total magnetisation
1.3383
μB

Additional Information

Prototype ID

ABC3_1703_spg12

Decomposition

Nb(IBr)2 NbBr4

Computed at

2023-07-02 23:50:04.178445

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: agm005752831).

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 agm005752831
data_agm005752831
_cell_length_a     3.32714
_cell_length_b     8.79225
_cell_length_c     11.87757
_cell_angle_alpha  91.17535
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.38182
_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 0.75000 0.80339 0.23346 1.00000
  Nb2 Nb 0.25000 0.19661 0.76654 1.00000
  I1 I 0.25000 0.51775 0.70713 1.00000
  I2 I 0.75000 0.48225 0.29287 1.00000
  Br1 Br 0.25000 0.81901 0.40915 1.00000
  Br2 Br 0.75000 0.96287 0.80949 1.00000
  Br3 Br 0.25000 0.69817 0.07421 1.00000
  Br4 Br 0.75000 0.18099 0.59085 1.00000
  Br5 Br 0.75000 0.30183 0.92579 1.00000
  Br6 Br 0.25000 0.03713 0.19051 1.00000
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