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NCl5

Alexandria ALEX

Alex-ID: agm005546436 · Space group: P6_3/mmc (#194)

Basic Information

Formula
NCl5
Alex-ID
agm005546436
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
520.99
ų
Cell a
8.1606
Å
Cell b
8.1606
Å
Cell c
9.0335
Å
α angle
90.01
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NCl5
N
2.00 · 16.7%
Cl
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1053
eV/atom
Formation energy
-0.0516
eV/atom
Corrected total energy
-29.0628
eV
Raw total energy
-29.0628
eV

Electronic Structure

Indirect band gap
0.8647
eV
Direct band gap
0.8647
eV
DOS at Fermi level
-0.3802
Total magnetisation
0.0353
μB

Additional Information

Prototype ID

AB5_17_spg194

Decomposition

NCl Cl2

Computed at

2023-05-29 06:40:20.649966

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: agm005546436).

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 agm005546436
data_agm005546436
_cell_length_a     8.16062
_cell_length_b     8.16062
_cell_length_c     9.03349
_cell_angle_alpha  90.00518
_cell_angle_beta   90.00155
_cell_angle_gamma  119.99999
_cell_volume       520.99430
_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
  N1 N 0.33333 0.66667 0.25000 1.00000
  N2 N 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.66667 0.33334 0.36038 1.00000
  Cl2 Cl 0.33334 0.66667 0.86038 1.00000
  Cl3 Cl 0.78565 0.21435 0.75000 1.00000
  Cl4 Cl 0.21435 0.42869 0.25000 1.00000
  Cl5 Cl 0.57131 0.78565 0.25000 1.00000
  Cl6 Cl 0.42869 0.21435 0.75000 1.00000
  Cl7 Cl 0.78565 0.57131 0.75000 1.00000
  Cl8 Cl 0.21435 0.78565 0.25000 1.00000
  Cl9 Cl 0.66666 0.33333 0.13962 1.00000
  Cl10 Cl 0.33333 0.66666 0.63962 1.00000
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