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Nb2InBr6

Alexandria ALEX

Alex-ID: agm005689281 · Space group: P-1 (#2)

Basic Information

Formula
Nb2InBr6
Alex-ID
agm005689281
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.46
ų
Cell a
3.5786
Å
Cell b
8.4351
Å
Cell c
9.7449
Å
α angle
99.28
°
β angle
78.48
°
γ angle
113.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2InBr6
Nb
2.00 · 22.2%
In
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.7728
eV/atom
Corrected total energy
-39.9019
eV
Raw total energy
-39.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_882_spg12

Decomposition

Nb3In2Br9 In2Br3 Nb3Br8

Computed at

2023-07-06 13:44:21.782120

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: agm005689281).

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 agm005689281
data_agm005689281
_cell_length_a     3.57862
_cell_length_b     8.43511
_cell_length_c     9.74489
_cell_angle_alpha  99.28413
_cell_angle_beta   78.47660
_cell_angle_gamma  113.89435
_cell_volume       262.46319
_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 0.85934 0.55011 0.38755 1.00000
  Nb2 Nb 0.14066 0.44989 0.61245 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.48682 0.75981 0.52095 1.00000
  Br2 Br 0.51318 0.24019 0.47905 1.00000
  Br3 Br 0.79720 0.18975 0.78869 1.00000
  Br4 Br 0.32091 0.40276 0.19866 1.00000
  Br5 Br 0.20280 0.81025 0.21131 1.00000
  Br6 Br 0.67909 0.59724 0.80134 1.00000
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