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HNCl

Alexandria ALEX

Alex-ID: agm005587342 · Space group: P-1 (#2)

Basic Information

Formula
HNCl
Alex-ID
agm005587342
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
149.49
ų
Cell a
3.8072
Å
Cell b
7.0990
Å
Cell c
14.7629
Å
α angle
126.85
°
β angle
130.99
°
γ angle
29.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HNCl
H
2.00 · 33.3%
N
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-0.6872
eV/atom
Corrected total energy
-29.0155
eV
Raw total energy
-29.0155
eV

Electronic Structure

Indirect band gap
5.4769
eV
Direct band gap
5.4772
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10892_spg2

Decomposition

H6NCl3 N2Cl HCl

Computed at

2023-06-17 17:42:52.433191

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: agm005587342).

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 agm005587342
data_agm005587342
_cell_length_a     3.80718
_cell_length_b     7.09898
_cell_length_c     14.76287
_cell_angle_alpha  126.84664
_cell_angle_beta   130.98711
_cell_angle_gamma  29.86889
_cell_volume       149.48801
_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
  H1 H 0.91517 0.92079 0.36797 1.00000
  H2 H 0.08483 0.07921 0.63203 1.00000
  N1 N 0.66609 0.42089 0.03681 1.00000
  N2 N 0.33391 0.57911 0.96319 1.00000
  Cl1 Cl 0.26181 0.10193 0.33263 1.00000
  Cl2 Cl 0.73819 0.89807 0.66737 1.00000
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