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Nb(InCl2)6

Alexandria ALEX

Alex-ID: agm006114037 · Space group: R-3 (#148)

Basic Information

Formula
Nb(InCl2)6
Alex-ID
agm006114037
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
614.50
ų
Cell a
8.5911
Å
Cell b
8.5911
Å
Cell c
8.5911
Å
α angle
97.83
°
β angle
97.83
°
γ angle
97.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(InCl2)6
Nb
1.00 · 5.3%
In
6.00 · 31.6%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0820
eV/atom
Formation energy
-1.3010
eV/atom
Corrected total energy
-66.4536
eV
Raw total energy
-66.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

InCl2 In7Cl9 Nb3In2Cl9

Computed at

2023-08-25 18:11:47.830035

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: agm006114037).

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 agm006114037
data_agm006114037
_cell_length_a     8.59108
_cell_length_b     8.59108
_cell_length_c     8.59108
_cell_angle_alpha  97.83384
_cell_angle_beta   97.83385
_cell_angle_gamma  97.83383
_cell_volume       614.50049
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.16209 0.32997 0.63713 1.00000
  In2 In 0.67003 0.36287 0.83791 1.00000
  In3 In 0.36287 0.83791 0.67003 1.00000
  In4 In 0.83791 0.67003 0.36287 1.00000
  In5 In 0.32997 0.63713 0.16209 1.00000
  In6 In 0.63713 0.16209 0.32997 1.00000
  Cl1 Cl 0.56871 0.81904 0.43535 1.00000
  Cl2 Cl 0.81904 0.43535 0.56871 1.00000
  Cl3 Cl 0.43535 0.56871 0.81904 1.00000
  Cl4 Cl 0.43129 0.18096 0.56465 1.00000
  Cl5 Cl 0.18096 0.56465 0.43129 1.00000
  Cl6 Cl 0.56465 0.43129 0.18096 1.00000
  Cl7 Cl 0.01218 0.94670 0.72036 1.00000
  Cl8 Cl 0.27964 0.98782 0.05330 1.00000
  Cl9 Cl 0.05330 0.27964 0.98782 1.00000
  Cl10 Cl 0.98782 0.05330 0.27964 1.00000
  Cl11 Cl 0.72036 0.01218 0.94670 1.00000
  Cl12 Cl 0.94670 0.72036 0.01218 1.00000
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