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Nb2ICl4

Alexandria ALEX

Alex-ID: agm005999868 · Space group: P1 (#1)

Basic Information

Formula
Nb2ICl4
Alex-ID
agm005999868
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
390.51
ų
Cell a
7.0985
Å
Cell b
6.6394
Å
Cell c
10.0584
Å
α angle
119.93
°
β angle
107.75
°
γ angle
84.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2ICl4
I
2.00 · 14.3%
Nb
4.00 · 28.6%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2404
eV/atom
Formation energy
-1.2298
eV/atom
Corrected total energy
-70.6270
eV
Raw total energy
-70.6270
eV

Electronic Structure

Indirect band gap
0.2767
eV
Direct band gap
0.3042
eV
DOS at Fermi level
3.3056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2745_spg1

Decomposition

Nb(ICl)2 Nb3ICl6

Computed at

2023-10-19 23:02:28

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: agm005999868).

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 agm005999868
data_agm005999868
_cell_length_a     7.09849
_cell_length_b     6.63940
_cell_length_c     10.05842
_cell_angle_alpha  119.92811
_cell_angle_beta   107.75398
_cell_angle_gamma  84.23044
_cell_volume       390.50505
_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 0.22343 0.94400 0.55665 1.00000
  I2 I 0.15132 0.11945 0.98905 1.00000
  Nb1 Nb 0.59356 0.90580 0.32074 1.00000
  Nb2 Nb 0.55167 0.22878 0.64524 1.00000
  Nb3 Nb 0.28506 0.35063 0.85509 1.00000
  Nb4 Nb 0.50611 0.41031 0.13945 1.00000
  Cl1 Cl 0.90653 0.43047 0.75553 1.00000
  Cl2 Cl 0.62487 0.18769 0.89620 1.00000
  Cl3 Cl 0.71504 0.07831 0.19073 1.00000
  Cl4 Cl 0.43035 0.29112 0.41552 1.00000
  Cl5 Cl 0.72884 0.86464 0.55717 1.00000
  Cl6 Cl 0.26350 0.70972 0.14110 1.00000
  Cl7 Cl 0.83540 0.61017 0.23396 1.00000
  Cl8 Cl 0.43433 0.61891 0.80359 1.00000
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