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H4CN5Cl

Alexandria ALEX

Alex-ID: agm005223523 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
H4CN5Cl
Alex-ID
agm005223523
Elements
4
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
291.79
ų
Cell a
6.0753
Å
Cell b
6.0753
Å
Cell c
9.9360
Å
α angle
91.23
°
β angle
91.23
°
γ angle
127.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4CN5Cl
H
8.00 · 36.4%
C
2.00 · 9.1%
N
10.00 · 45.5%
Cl
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.3779
eV/atom
Corrected total energy
-134.7112
eV
Raw total energy
-134.7112
eV

Electronic Structure

Indirect band gap
3.4205
eV
Direct band gap
3.4841
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1917
μB

Additional Information

Prototype ID

ABC4D5_38_spg9

Decomposition

H7C3N6Cl H4NCl N2Cl N2

Computed at

2023-05-08 22:51:53.002366

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: agm005223523).

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 agm005223523
data_agm005223523
_cell_length_a     6.07532
_cell_length_b     6.07532
_cell_length_c     9.93596
_cell_angle_alpha  91.22796
_cell_angle_beta   91.22796
_cell_angle_gamma  127.19649
_cell_volume       291.78696
_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 0.32081 0.04569 0.94234 1.00000
  H2 H 0.04569 0.32081 0.44234 1.00000
  H3 H 0.52857 0.09020 0.08461 1.00000
  H4 H 0.09020 0.52857 0.58461 1.00000
  H5 H 0.80498 0.50570 0.19989 1.00000
  H6 H 0.50570 0.80498 0.69989 1.00000
  H7 H 0.74296 0.75798 0.18300 1.00000
  H8 H 0.75798 0.74296 0.68300 1.00000
  C1 C 0.50407 0.40308 0.06232 1.00000
  C2 C 0.40308 0.50407 0.56232 1.00000
  N1 N 0.38490 0.51193 0.99869 1.00000
  N2 N 0.51193 0.38490 0.49869 1.00000
  N3 N 0.16022 0.34944 0.93484 1.00000
  N4 N 0.34944 0.16022 0.43484 1.00000
  N5 N 0.95600 0.23275 0.87347 1.00000
  N6 N 0.23275 0.95600 0.37347 1.00000
  N7 N 0.42673 0.15096 0.03222 1.00000
  N8 N 0.15096 0.42673 0.53222 1.00000
  N9 N 0.70097 0.57075 0.15457 1.00000
  N10 N 0.57075 0.70097 0.65457 1.00000
  Cl1 Cl 0.84645 0.15865 0.24354 1.00000
  Cl2 Cl 0.15865 0.84645 0.74354 1.00000
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