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H3NCl3

Alexandria ALEX

Alex-ID: agm003542998 · Space group: C2/m (#12)

Basic Information

Formula
H3NCl3
Alex-ID
agm003542998
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.42
ų
Cell a
7.3979
Å
Cell b
7.3979
Å
Cell c
5.4228
Å
α angle
115.34
°
β angle
115.34
°
γ angle
79.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3NCl3
H
6.00 · 42.9%
N
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-0.5628
eV/atom
Corrected total energy
-50.7455
eV
Raw total energy
-50.7455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
2.8549
Total magnetisation
0.4539
μB

Additional Information

Prototype ID

AB3C3_387_spg12

Decomposition

H6NCl3 N2Cl HCl

Computed at

2023-03-25 22:54:08.365511

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: agm003542998).

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 agm003542998
data_agm003542998
_cell_length_a     7.39787
_cell_length_b     7.39787
_cell_length_c     5.42276
_cell_angle_alpha  115.33595
_cell_angle_beta   115.33595
_cell_angle_gamma  79.03198
_cell_volume       242.42387
_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 0.81426 0.81426 0.31804 1.00000
  H2 H 0.74807 0.56485 0.09704 1.00000
  H3 H 0.56485 0.74807 0.09704 1.00000
  H4 H 0.25193 0.43515 0.90296 1.00000
  H5 H 0.43515 0.25193 0.90296 1.00000
  H6 H 0.18574 0.18574 0.68196 1.00000
  N1 N 0.71580 0.71580 0.11970 1.00000
  N2 N 0.28420 0.28420 0.88030 1.00000
  Cl1 Cl 0.74681 0.74681 0.84244 1.00000
  Cl2 Cl 0.21858 0.78142 0.50000 1.00000
  Cl3 Cl 0.78142 0.21858 0.50000 1.00000
  Cl4 Cl 0.25567 0.74433 0.00000 1.00000
  Cl5 Cl 0.74433 0.25567 0.00000 1.00000
  Cl6 Cl 0.25319 0.25319 0.15756 1.00000
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