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NbCuI6

Alexandria ALEX

Alex-ID: agm002014372 · Space group: P1 (#1)

Basic Information

Formula
NbCuI6
Alex-ID
agm002014372
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.55
ų
Cell a
8.2443
Å
Cell b
8.2474
Å
Cell c
7.2210
Å
α angle
89.34
°
β angle
63.38
°
γ angle
54.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCuI6
I
6.00 · 75.0%
Nb
1.00 · 12.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3560
eV/atom
Corrected total energy
-26.3783
eV
Raw total energy
-26.3783
eV

Electronic Structure

Indirect band gap
0.7153
eV
Direct band gap
0.7208
eV
DOS at Fermi level
-0.3434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_529_spg2

Decomposition

NbCuI6

Computed at

2021-09-17 00:05:06

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: agm002014372).

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 agm002014372
data_agm002014372
_cell_length_a     8.24430
_cell_length_b     8.24737
_cell_length_c     7.22103
_cell_angle_alpha  89.34092
_cell_angle_beta   63.38163
_cell_angle_gamma  54.96452
_cell_volume       338.55497
_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 0.63697 0.11966 0.98580 1.00000
  I2 I 0.22814 0.52653 0.68325 1.00000
  I3 I 0.95618 0.84068 0.34231 1.00000
  I4 I 0.91843 0.38224 0.52775 1.00000
  I5 I 0.62759 0.66180 0.13847 1.00000
  I6 I 0.34290 0.96801 0.81397 1.00000
  Nb1 Nb 0.80437 0.75957 0.73176 1.00000
  Cu1 Cu 0.71445 0.71512 0.41574 1.00000
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