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NbHBr6

Alexandria ALEX

Alex-ID: agm007359003 · Space group: P1 (#1)

Basic Information

Formula
NbHBr6
Alex-ID
agm007359003
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
284.15
ų
Cell a
7.4674
Å
Cell b
8.7771
Å
Cell c
6.2997
Å
α angle
58.84
°
β angle
69.00
°
γ angle
53.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbHBr6
Nb
1.00 · 12.5%
H
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.7051
eV/atom
Corrected total energy
-28.9876
eV
Raw total energy
-28.9876
eV

Electronic Structure

Indirect band gap
1.7042
eV
Direct band gap
1.7149
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1_spg225

Decomposition

NbBr5 HBr

Computed at

2025-02-03 13:12:35

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: agm007359003).

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 agm007359003
data_agm007359003
_cell_length_a     7.46741
_cell_length_b     8.77712
_cell_length_c     6.29968
_cell_angle_alpha  58.83501
_cell_angle_beta   69.00228
_cell_angle_gamma  53.76404
_cell_volume       284.15028
_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 0.98224 0.88513 0.12662 1.00000
  H1 H 0.02453 0.59130 0.80436 1.00000
  Br1 Br 0.15693 0.50665 0.60777 1.00000
  Br2 Br 0.35154 0.65107 0.97053 1.00000
  Br3 Br 0.84255 0.18099 0.73995 1.00000
  Br4 Br 0.64458 0.00054 0.40985 1.00000
  Br5 Br 0.83749 0.68650 0.10624 1.00000
  Br6 Br 0.16013 0.99781 0.23469 1.00000
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