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H4NCl

Alexandria ALEX

Alex-ID: agm002153441 · Space group: Imm2 (#44)

Basic Information

Formula
H4NCl
Alex-ID
agm002153441
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
83.87
ų
Cell a
5.0549
Å
Cell b
4.8099
Å
Cell c
4.8098
Å
α angle
67.97
°
β angle
58.31
°
γ angle
58.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4NCl
H
4.00 · 66.7%
N
1.00 · 16.7%
Cl
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.8745
eV/atom
Corrected total energy
-27.4121
eV
Raw total energy
-27.4121
eV

Electronic Structure

Indirect band gap
4.9862
eV
Direct band gap
5.0612
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_403_spg44

Decomposition

H4NCl

Computed at

2018-05-24 08:39:49

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: agm002153441).

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 agm002153441
data_agm002153441
_cell_length_a     5.05493
_cell_length_b     4.80987
_cell_length_c     4.80982
_cell_angle_alpha  67.97246
_cell_angle_beta   58.30582
_cell_angle_gamma  58.30591
_cell_volume       83.86844
_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 0.84689 0.16018 0.83985 1.00000
  H2 H 0.84688 0.83985 0.16018 1.00000
  H3 H 0.93654 0.14103 0.14103 1.00000
  H4 H 0.21857 0.85881 0.85882 1.00000
  N1 N 0.96529 0.99997 0.99997 1.00000
  Cl1 Cl 0.63683 0.50015 0.50016 1.00000
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