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AlNCl3

Alexandria ALEX

Alex-ID: agm005774294 · Space group: P-1 (#2)

Basic Information

Formula
AlNCl3
Alex-ID
agm005774294
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
408.02
ų
Cell a
7.3061
Å
Cell b
9.6314
Å
Cell c
11.2220
Å
α angle
116.69
°
β angle
128.09
°
γ angle
41.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNCl3
Al
2.00 · 20.0%
N
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.9773
eV/atom
Formation energy
-0.5837
eV/atom
Corrected total energy
-36.7561
eV
Raw total energy
-36.7561
eV

Electronic Structure

Indirect band gap
3.2543
eV
Direct band gap
3.2783
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8935
μB

Additional Information

Prototype ID

ABC3_8275_spg2

Decomposition

N2 AlCl3

Computed at

2023-07-05 02:05:41.123852

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: agm005774294).

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 agm005774294
data_agm005774294
_cell_length_a     7.30615
_cell_length_b     9.63142
_cell_length_c     11.22201
_cell_angle_alpha  116.69413
_cell_angle_beta   128.09094
_cell_angle_gamma  41.05817
_cell_volume       408.02290
_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
  Al1 Al 0.04934 0.39870 0.55407 1.00000
  Al2 Al 0.31880 0.90110 0.50043 1.00000
  N1 N 0.65176 0.37281 0.00876 1.00000
  N2 N 0.71658 0.92698 0.04565 1.00000
  Cl1 Cl 0.23682 0.09588 0.38958 1.00000
  Cl2 Cl 0.13139 0.20388 0.66496 1.00000
  Cl3 Cl 0.40002 0.39679 0.63828 1.00000
  Cl4 Cl 0.58340 0.59658 0.35330 1.00000
  Cl5 Cl 0.96794 0.90317 0.41616 1.00000
  Cl6 Cl 0.78462 0.70321 0.70119 1.00000
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