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WNCl6

Alexandria ALEX

Alex-ID: agm005236196 · Space group: C2/c (#15)

Basic Information

Formula
WNCl6
Alex-ID
agm005236196
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
513.39
ų
Cell a
7.0465
Å
Cell b
7.0465
Å
Cell c
12.7161
Å
α angle
79.67
°
β angle
79.67
°
γ angle
56.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
WNCl6
W
2.00 · 12.5%
N
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.6080
eV/atom
Formation energy
-0.5917
eV/atom
Corrected total energy
-66.3244
eV
Raw total energy
-66.3244
eV

Electronic Structure

Indirect band gap
1.7620
eV
Direct band gap
1.7620
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8047
μB

Additional Information

Prototype ID

ABC6_72_spg15

Decomposition

W2NCl9 N2Cl WCl6

Computed at

2023-05-07 08:08:25.036483

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: agm005236196).

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 agm005236196
data_agm005236196
_cell_length_a     7.04652
_cell_length_b     7.04652
_cell_length_c     12.71612
_cell_angle_alpha  79.66867
_cell_angle_beta   79.66867
_cell_angle_gamma  56.14288
_cell_volume       513.38770
_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
  W1 W 0.00000 0.50000 0.50000 1.00000
  W2 W 0.50000 0.00000 0.00000 1.00000
  N1 N 0.11906 0.88094 0.75000 1.00000
  N2 N 0.88094 0.11906 0.25000 1.00000
  Cl1 Cl 0.70874 0.46794 0.59869 1.00000
  Cl2 Cl 0.29126 0.53206 0.40131 1.00000
  Cl3 Cl 0.53206 0.29126 0.90131 1.00000
  Cl4 Cl 0.46794 0.70874 0.09869 1.00000
  Cl5 Cl 0.18937 0.37966 0.65231 1.00000
  Cl6 Cl 0.81063 0.62034 0.34769 1.00000
  Cl7 Cl 0.62034 0.81063 0.84769 1.00000
  Cl8 Cl 0.37966 0.18937 0.15231 1.00000
  Cl9 Cl 0.87611 0.80967 0.03804 1.00000
  Cl10 Cl 0.12389 0.19033 0.96196 1.00000
  Cl11 Cl 0.19033 0.12389 0.46196 1.00000
  Cl12 Cl 0.80967 0.87611 0.53804 1.00000
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