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H6N2Cl

Alexandria ALEX

Alex-ID: agm005709022 · Space group: C2/c (#15)

Basic Information

Formula
H6N2Cl
Alex-ID
agm005709022
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
188.84
ų
Cell a
6.5051
Å
Cell b
6.4751
Å
Cell c
6.4751
Å
α angle
61.60
°
β angle
58.01
°
γ angle
58.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H6N2Cl
H
12.00 · 66.7%
N
4.00 · 22.2%
Cl
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2288
eV/atom
Formation energy
-0.5329
eV/atom
Corrected total energy
-82.7859
eV
Raw total energy
-82.7859
eV

Electronic Structure

Indirect band gap
1.2715
eV
Direct band gap
1.3495
eV
DOS at Fermi level
-0.0014
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_2548_spg15

Decomposition

H4NCl H7N2Cl N2

Computed at

2023-07-07 09:25:07.743164

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: agm005709022).

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 agm005709022
data_agm005709022
_cell_length_a     6.50510
_cell_length_b     6.47507
_cell_length_c     6.47507
_cell_angle_alpha  61.59691
_cell_angle_beta   58.00864
_cell_angle_gamma  58.00864
_cell_volume       188.83916
_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 0.51317 0.66662 0.69163 1.00000
  H2 H 0.98683 0.30837 0.33338 1.00000
  H3 H 0.48683 0.33338 0.30837 1.00000
  H4 H 0.01317 0.69163 0.66662 1.00000
  H5 H 0.87915 0.85751 0.43899 1.00000
  H6 H 0.62085 0.56101 0.14249 1.00000
  H7 H 0.12085 0.14249 0.56101 1.00000
  H8 H 0.37915 0.43899 0.85751 1.00000
  H9 H 0.22402 0.70798 0.95249 1.00000
  H10 H 0.27598 0.04751 0.29202 1.00000
  H11 H 0.77598 0.29202 0.04751 1.00000
  H12 H 0.72402 0.95249 0.70798 1.00000
  N1 N 0.39802 0.58453 0.86233 1.00000
  N2 N 0.10198 0.13767 0.41547 1.00000
  N3 N 0.60198 0.41547 0.13767 1.00000
  N4 N 0.89802 0.86233 0.58453 1.00000
  Cl1 Cl 0.25000 0.22569 0.77431 1.00000
  Cl2 Cl 0.75000 0.77431 0.22569 1.00000
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