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NbIBr4

Alexandria ALEX

Alex-ID: agm005772910 · Space group: P2_1/c (#14)

Basic Information

Formula
NbIBr4
Alex-ID
agm005772910
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
430.54
ų
Cell a
11.2821
Å
Cell b
7.4587
Å
Cell c
6.1573
Å
α angle
90.00
°
β angle
90.00
°
γ angle
56.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbIBr4
Nb
2.00 · 16.7%
I
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2416
eV/atom
Formation energy
-0.5177
eV/atom
Corrected total energy
-42.8351
eV
Raw total energy
-42.8351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.5524
Total magnetisation
1.4221
μB

Additional Information

Prototype ID

ABC4_2071_spg14

Decomposition

NbI5 NbBr5

Computed at

2023-07-27 07:21:24.077677

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: agm005772910).

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 agm005772910
data_agm005772910
_cell_length_a     11.28206
_cell_length_b     7.45871
_cell_length_c     6.15727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  56.19597
_cell_volume       430.53882
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.11932 0.14629 0.74542 1.00000
  Br2 Br 0.88068 0.35371 0.24542 1.00000
  Br3 Br 0.22373 0.31323 0.28100 1.00000
  Br4 Br 0.77627 0.18677 0.78100 1.00000
  Br5 Br 0.88068 0.85371 0.25458 1.00000
  Br6 Br 0.11932 0.64629 0.75458 1.00000
  Br7 Br 0.77627 0.68677 0.71900 1.00000
  Br8 Br 0.22373 0.81323 0.21900 1.00000
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