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Nb(HCl3)2

Alexandria ALEX

Alex-ID: agm005759954 · Space group: C2/c (#15)

Basic Information

Formula
Nb(HCl3)2
Alex-ID
agm005759954
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
534.16
ų
Cell a
9.5331
Å
Cell b
9.5331
Å
Cell c
5.9672
Å
α angle
85.05
°
β angle
85.05
°
γ angle
82.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(HCl3)2
Nb
2.00 · 11.1%
H
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-1.3165
eV/atom
Corrected total energy
-71.8408
eV
Raw total energy
-71.8408
eV

Electronic Structure

Indirect band gap
0.3234
eV
Direct band gap
0.3859
eV
DOS at Fermi level
0.5283
Total magnetisation
1.9401
μB

Additional Information

Prototype ID

AB2C6_1186_spg15

Decomposition

NbCl5 H3Cl HCl

Computed at

2023-07-14 11:31:33.549670

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: agm005759954).

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 agm005759954
data_agm005759954
_cell_length_a     9.53315
_cell_length_b     9.53315
_cell_length_c     5.96718
_cell_angle_alpha  85.04893
_cell_angle_beta   85.04893
_cell_angle_gamma  82.54481
_cell_volume       534.16206
_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 0.92510 0.07490 0.25000 1.00000
  Nb2 Nb 0.07490 0.92510 0.75000 1.00000
  H1 H 0.60535 0.65176 0.23329 1.00000
  H2 H 0.34824 0.39465 0.26671 1.00000
  H3 H 0.39465 0.34824 0.76671 1.00000
  H4 H 0.65176 0.60535 0.73329 1.00000
  Cl1 Cl 0.54520 0.71518 0.40829 1.00000
  Cl2 Cl 0.28482 0.45480 0.09171 1.00000
  Cl3 Cl 0.45480 0.28482 0.59171 1.00000
  Cl4 Cl 0.71518 0.54520 0.90829 1.00000
  Cl5 Cl 0.29929 0.90389 0.87903 1.00000
  Cl6 Cl 0.09611 0.70071 0.62097 1.00000
  Cl7 Cl 0.70071 0.09611 0.12097 1.00000
  Cl8 Cl 0.90389 0.29929 0.37903 1.00000
  Cl9 Cl 0.97355 0.82523 0.12014 1.00000
  Cl10 Cl 0.17477 0.02645 0.37986 1.00000
  Cl11 Cl 0.02645 0.17477 0.87986 1.00000
  Cl12 Cl 0.82523 0.97355 0.62014 1.00000
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