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LiNbBr6

Alexandria ALEX

Alex-ID: agm005745751 · Space group: C2/m (#12)

Basic Information

Formula
LiNbBr6
Alex-ID
agm005745751
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.23
ų
Cell a
6.8280
Å
Cell b
7.4653
Å
Cell c
7.2512
Å
α angle
104.96
°
β angle
100.96
°
γ angle
123.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbBr6
Li
1.00 · 12.5%
Nb
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.9801
eV/atom
Corrected total energy
-29.8620
eV
Raw total energy
-29.8620
eV

Electronic Structure

Indirect band gap
1.2953
eV
Direct band gap
1.3016
eV
DOS at Fermi level
-0.0020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

NbBr5 LiBr

Computed at

2023-07-24 22:31:30.722855

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: agm005745751).

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 agm005745751
data_agm005745751
_cell_length_a     6.82804
_cell_length_b     7.46530
_cell_length_c     7.25118
_cell_angle_alpha  104.95524
_cell_angle_beta   100.96240
_cell_angle_gamma  123.03944
_cell_volume       273.23368
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.85878 0.11573 0.71525 1.00000
  Br2 Br 0.14353 0.40048 0.28475 1.00000
  Br3 Br 0.85647 0.59952 0.71525 1.00000
  Br4 Br 0.14122 0.88427 0.28475 1.00000
  Br5 Br 0.44048 0.72113 1.00000 1.00000
  Br6 Br 0.55952 0.27887 0.00000 1.00000
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