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Nb2IBr4

Alexandria ALEX

Alex-ID: agm035543798 · Space group: P-1 (#2)

Basic Information

Formula
Nb2IBr4
Alex-ID
agm035543798
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.60
ų
Cell a
3.5243
Å
Cell b
8.3196
Å
Cell c
7.9792
Å
α angle
94.42
°
β angle
92.28
°
γ angle
102.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2IBr4
Nb
2.00 · 28.6%
I
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.7383
eV/atom
Corrected total energy
-33.5489
eV
Raw total energy
-33.5489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1546_spg12

Decomposition

Nb3IBr7 Nb3Br7 Nb3I7

Computed at

2025-04-30 02:32:28

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: agm035543798).

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 agm035543798
data_agm035543798
_cell_length_a     3.52430
_cell_length_b     8.31958
_cell_length_c     7.97922
_cell_angle_alpha  94.41953
_cell_angle_beta   92.28305
_cell_angle_gamma  102.21708
_cell_volume       227.59944
_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 0.81033 0.62971 0.44824 1.00000
  Nb2 Nb 0.18967 0.37029 0.55176 1.00000
  I1 I 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.64725 0.33039 0.30282 1.00000
  Br2 Br 0.31419 0.68186 0.20200 1.00000
  Br3 Br 0.35275 0.66961 0.69718 1.00000
  Br4 Br 0.68581 0.31814 0.79800 1.00000
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