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Nb(H2Cl)6

Alexandria ALEX

Alex-ID: agm006113693 · Space group: R-3 (#148)

Basic Information

Formula
Nb(H2Cl)6
Alex-ID
agm006113693
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
387.39
ų
Cell a
7.4334
Å
Cell b
7.4334
Å
Cell c
7.4334
Å
α angle
78.07
°
β angle
78.07
°
γ angle
78.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(H2Cl)6
Nb
1.00 · 5.3%
H
12.00 · 63.2%
Cl
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1470
eV/atom
Formation energy
-0.5340
eV/atom
Corrected total energy
-66.6151
eV
Raw total energy
-66.6151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3235
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

AB6C12_120_spg148

Decomposition

H3Cl Nb3Cl8 NbH2

Computed at

2023-07-12 09:33:25.443521

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: agm006113693).

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 agm006113693
data_agm006113693
_cell_length_a     7.43343
_cell_length_b     7.43342
_cell_length_c     7.43342
_cell_angle_alpha  78.07403
_cell_angle_beta   78.07417
_cell_angle_gamma  78.07410
_cell_volume       387.39119
_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
  H1 H 0.46759 0.01759 0.54107 1.00000
  H2 H 0.01759 0.54107 0.46759 1.00000
  H3 H 0.54107 0.46759 0.01759 1.00000
  H4 H 0.53241 0.98241 0.45893 1.00000
  H5 H 0.98241 0.45893 0.53241 1.00000
  H6 H 0.45893 0.53241 0.98241 1.00000
  H7 H 0.77863 0.87606 0.77107 1.00000
  H8 H 0.22893 0.22137 0.12394 1.00000
  H9 H 0.12394 0.22893 0.22137 1.00000
  H10 H 0.22137 0.12394 0.22893 1.00000
  H11 H 0.77107 0.77863 0.87606 1.00000
  H12 H 0.87606 0.77107 0.77863 1.00000
  Cl1 Cl 0.23015 0.20371 0.86133 1.00000
  Cl2 Cl 0.79629 0.13867 0.76985 1.00000
  Cl3 Cl 0.13867 0.76985 0.79629 1.00000
  Cl4 Cl 0.76985 0.79629 0.13867 1.00000
  Cl5 Cl 0.20371 0.86133 0.23015 1.00000
  Cl6 Cl 0.86133 0.23015 0.20371 1.00000
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