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H4N2Cl5

Alexandria ALEX

Alex-ID: agm003360065 · Space group: Immm (#71)

Basic Information

Formula
H4N2Cl5
Alex-ID
agm003360065
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
208.52
ų
Cell a
3.3249
Å
Cell b
5.7175
Å
Cell c
11.4564
Å
α angle
104.45
°
β angle
98.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4N2Cl5
H
4.00 · 36.4%
N
2.00 · 18.2%
Cl
5.00 · 45.5%

Energy & Stability

Energy above hull
0.8076
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-34.5924
eV
Raw total energy
-34.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_381_spg71

Decomposition

N2Cl HCl

Computed at

2022-02-05 05:26:50.619043

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: agm003360065).

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 agm003360065
data_agm003360065
_cell_length_a     3.32492
_cell_length_b     5.71752
_cell_length_c     11.45640
_cell_angle_alpha  104.44992
_cell_angle_beta   98.34375
_cell_angle_gamma  90.00000
_cell_volume       208.51830
_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 0.00000 0.07734 0.00000 1.00000
  H2 H 0.66227 0.66227 0.32453 1.00000
  H3 H 1.00000 0.92266 1.00000 1.00000
  H4 H 0.33773 0.33773 0.67547 1.00000
  N1 N 0.47460 0.47460 0.94919 1.00000
  N2 N 0.52540 0.52540 0.05081 1.00000
  Cl1 Cl 0.83888 0.10652 0.67776 1.00000
  Cl2 Cl 0.83888 0.57125 0.67776 1.00000
  Cl3 Cl 0.16112 0.42875 0.32224 1.00000
  Cl4 Cl 0.16112 0.89348 0.32224 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
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