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INCl3

Alexandria ALEX

Alex-ID: agm005755055 · Space group: P-1 (#2)

Basic Information

Formula
INCl3
Alex-ID
agm005755055
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.85
ų
Cell a
10.6098
Å
Cell b
5.3543
Å
Cell c
8.4886
Å
α angle
114.16
°
β angle
112.52
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
INCl3
I
2.00 · 20.0%
N
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
1.0830
eV/atom
Formation energy
0.5176
eV/atom
Corrected total energy
-21.3520
eV
Raw total energy
-21.3520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
2.5762
Total magnetisation
5.9425
μB

Additional Information

Prototype ID

ABC3_8291_spg2

Decomposition

N2Cl IN4 ICl3

Computed at

2023-07-05 03:57:18.556515

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: agm005755055).

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 agm005755055
data_agm005755055
_cell_length_a     10.60979
_cell_length_b     5.35430
_cell_length_c     8.48862
_cell_angle_alpha  114.16383
_cell_angle_beta   112.52452
_cell_angle_gamma  59.59328
_cell_volume       369.85143
_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
  I1 I 0.93479 0.39944 0.52889 1.00000
  I2 I 0.43329 0.90035 0.52556 1.00000
  N1 N 0.40596 0.71637 0.97572 1.00000
  N2 N 0.96238 0.58355 0.07879 1.00000
  Cl1 Cl 0.20496 0.97342 0.28504 1.00000
  Cl2 Cl 0.16315 0.32635 0.76945 1.00000
  Cl3 Cl 0.43416 0.39783 0.52303 1.00000
  Cl4 Cl 0.70835 0.46997 0.28694 1.00000
  Cl5 Cl 0.93390 0.90200 0.53146 1.00000
  Cl6 Cl 0.65973 0.82983 0.76752 1.00000
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