Navigation

HEAS Data Platform · Materials Science Database

NClO

Alexandria ALEX

Alex-ID: agm005682477 · Space group: C2/m (#12)

Basic Information

Formula
NClO
Alex-ID
agm005682477
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.96
ų
Cell a
4.8628
Å
Cell b
4.6115
Å
Cell c
6.4084
Å
α angle
89.54
°
β angle
67.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NClO
N
2.00 · 33.3%
Cl
2.00 · 33.3%
O
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.5232
eV/atom
Corrected total energy
-31.4680
eV
Raw total energy
-30.0634
eV

Electronic Structure

Indirect band gap
1.8805
eV
Direct band gap
1.9668
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8101_spg12

Decomposition

NClO2 NCl

Computed at

2023-06-19 11:36:49.000629

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: agm005682477).

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 agm005682477
data_agm005682477
_cell_length_a     4.86278
_cell_length_b     4.61154
_cell_length_c     6.40844
_cell_angle_alpha  89.53644
_cell_angle_beta   67.70902
_cell_angle_gamma  89.99576
_cell_volume       132.96422
_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 0.33870 0.89721 0.32264 1.00000
  N2 N 0.66130 0.10279 0.67736 1.00000
  Cl1 Cl 0.15189 0.81425 0.69617 1.00000
  Cl2 Cl 0.84811 0.18575 0.30383 1.00000
  O1 O 0.60976 0.31021 0.78045 1.00000
  O2 O 0.39024 0.68979 0.21955 1.00000
Get direct link