Navigation

HEAS Data Platform · Materials Science Database

NbI3Cl2

Alexandria ALEX

Alex-ID: agm005752107 · Space group: C2/c (#15)

Basic Information

Formula
NbI3Cl2
Alex-ID
agm005752107
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
517.63
ų
Cell a
7.8786
Å
Cell b
7.8786
Å
Cell c
12.7148
Å
α angle
54.58
°
β angle
54.58
°
γ angle
76.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbI3Cl2
Nb
2.00 · 16.7%
I
6.00 · 50.0%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.9285
eV/atom
Corrected total energy
-45.5977
eV
Raw total energy
-45.5977
eV

Electronic Structure

Indirect band gap
1.1719
eV
Direct band gap
1.2255
eV
DOS at Fermi level
-0.0046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2175_spg15

Decomposition

NbCl5 NbI5

Computed at

2023-08-17 06:37:54.347962

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: agm005752107).

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 agm005752107
data_agm005752107
_cell_length_a     7.87859
_cell_length_b     7.87859
_cell_length_c     12.71478
_cell_angle_alpha  54.58038
_cell_angle_beta   54.58037
_cell_angle_gamma  76.61073
_cell_volume       517.63038
_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
  Nb1 Nb 0.66297 0.33703 0.25000 1.00000
  Nb2 Nb 0.33703 0.66297 0.75000 1.00000
  I1 I 0.38037 0.61963 0.25000 1.00000
  I2 I 0.61963 0.38037 0.75000 1.00000
  I3 I 0.10410 0.27339 0.06110 1.00000
  I4 I 0.72661 0.89590 0.43890 1.00000
  I5 I 0.89590 0.72661 0.93890 1.00000
  I6 I 0.27339 0.10410 0.56110 1.00000
  Cl1 Cl 0.79835 0.42065 0.33868 1.00000
  Cl2 Cl 0.57935 0.20165 0.16132 1.00000
  Cl3 Cl 0.42065 0.79835 0.83868 1.00000
  Cl4 Cl 0.20165 0.57935 0.66132 1.00000
Get direct link