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NbI4Br

Alexandria ALEX

Alex-ID: agm005772901 · Space group: P2_1/c (#14)

Basic Information

Formula
NbI4Br
Alex-ID
agm005772901
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
489.01
ų
Cell a
11.6289
Å
Cell b
8.0332
Å
Cell c
6.4831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
53.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbI4Br
Nb
2.00 · 16.7%
I
8.00 · 66.7%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2302
eV/atom
Formation energy
-0.2694
eV/atom
Corrected total energy
-39.1192
eV
Raw total energy
-39.1192
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.4656
Total magnetisation
1.0821
μB

Additional Information

Prototype ID

ABC4_1805_spg14

Decomposition

NbI5 NbBr5

Computed at

2023-07-27 08:57:07.375385

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: agm005772901).

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 agm005772901
data_agm005772901
_cell_length_a     11.62887
_cell_length_b     8.03316
_cell_length_c     6.48311
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  53.84693
_cell_volume       489.01229
_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 0.13372 0.13280 0.74511 1.00000
  I2 I 0.86628 0.36720 0.24511 1.00000
  I3 I 0.23606 0.30036 0.26433 1.00000
  I4 I 0.76394 0.19964 0.76433 1.00000
  I5 I 0.86628 0.86720 0.25489 1.00000
  I6 I 0.13372 0.63280 0.75489 1.00000
  I7 I 0.76394 0.69964 0.73567 1.00000
  I8 I 0.23606 0.80036 0.23567 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
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