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Nb(HBr3)2

Alexandria ALEX

Alex-ID: agm005759700 · Space group: C2/c (#15)

Basic Information

Formula
Nb(HBr3)2
Alex-ID
agm005759700
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
636.76
ų
Cell a
6.3369
Å
Cell b
10.1315
Å
Cell c
10.1315
Å
α angle
81.57
°
β angle
96.25
°
γ angle
96.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(HBr3)2
Nb
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-63.7351
eV
Raw total energy
-63.7351
eV

Electronic Structure

Indirect band gap
0.1589
eV
Direct band gap
0.1596
eV
DOS at Fermi level
1.3545
Total magnetisation
2.0550
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

H2Br NbBr5

Computed at

2023-07-12 19:12:38.250921

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: agm005759700).

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 agm005759700
data_agm005759700
_cell_length_a     6.33694
_cell_length_b     10.13152
_cell_length_c     10.13152
_cell_angle_alpha  81.56650
_cell_angle_beta   96.24514
_cell_angle_gamma  96.24515
_cell_volume       636.76410
_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 0.25000 0.92376 0.07624 1.00000
  Nb2 Nb 0.75000 0.07624 0.92376 1.00000
  H1 H 0.22861 0.35018 0.39380 1.00000
  H2 H 0.27139 0.60620 0.64982 1.00000
  H3 H 0.77139 0.64982 0.60620 1.00000
  H4 H 0.72861 0.39380 0.35018 1.00000
  Br1 Br 0.40956 0.28135 0.46000 1.00000
  Br2 Br 0.09044 0.54000 0.71865 1.00000
  Br3 Br 0.59044 0.71865 0.54000 1.00000
  Br4 Br 0.90956 0.46000 0.28135 1.00000
  Br5 Br 0.87179 0.09947 0.69655 1.00000
  Br6 Br 0.62821 0.30345 0.90053 1.00000
  Br7 Br 0.12821 0.90053 0.30345 1.00000
  Br8 Br 0.37179 0.69655 0.09947 1.00000
  Br9 Br 0.12721 0.17411 0.02573 1.00000
  Br10 Br 0.37279 0.97427 0.82589 1.00000
  Br11 Br 0.87279 0.82589 0.97427 1.00000
  Br12 Br 0.62721 0.02573 0.17411 1.00000
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