Nb(CuI3)3

Alexandria ALEX

Alex-ID: agm006006397 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Nb(CuI3)3

Alex-ID

agm006006397

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

1,027.96

Å³

Cell a

9.9860

Cell b

10.6443

Cell c

12.0596

α angle

75.49

β angle

65.54

γ angle

62.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nb(CuI3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.0731

eV/atom

Formation energy

-0.2000

eV/atom

Corrected total energy

-78.2007

Raw total energy

-78.2007

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0194

DOS at Fermi level

25.9402

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

AB3C9_164_spg9

Decomposition

NbCuI6 Cu3I4 I

Computed at

2023-08-11 10:29:59.969330

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: agm006006397).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006006397
data_agm006006397
_cell_length_a     9.98601
_cell_length_b     10.64429
_cell_length_c     12.05959
_cell_angle_alpha  75.48690
_cell_angle_beta   65.54184
_cell_angle_gamma  62.02552
_cell_volume       1027.95805
_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 0.02734 0.49818 0.00304 1.00000
  Nb2 Nb 0.47143 0.99818 0.50304 1.00000
  Cu1 Cu 0.80255 0.56921 0.65541 1.00000
  Cu2 Cu 0.97283 0.06921 0.15541 1.00000
  Cu3 Cu 0.99198 0.94466 0.83416 1.00000
  Cu4 Cu 0.22919 0.44466 0.33416 1.00000
  Cu5 Cu 0.58158 0.23280 0.73084 1.00000
  Cu6 Cu 0.45477 0.73280 0.23084 1.00000
  I1 I 0.34042 0.17141 0.32219 1.00000
  I2 I 0.16598 0.67141 0.82219 1.00000
  I3 I 0.33616 0.27692 0.94081 1.00000
  I4 I 0.44611 0.77692 0.44081 1.00000
  I5 I 0.14522 0.08870 0.66968 1.00000
  I6 I 0.09640 0.58870 0.16968 1.00000
  I7 I 0.73576 0.73785 0.07564 1.00000
  I8 I 0.45075 0.23785 0.57564 1.00000
  I9 I 0.78544 0.93662 0.36171 1.00000
  I10 I 0.91623 0.43662 0.86171 1.00000
  I11 I 0.55588 0.81922 0.69895 1.00000
  I12 I 0.92596 0.31922 0.19895 1.00000
  I13 I 0.49649 0.47563 0.25021 1.00000
  I14 I 0.77768 0.97563 0.75021 1.00000
  I15 I 0.70184 0.41333 0.61284 1.00000
  I16 I 0.27200 0.91333 0.11284 1.00000
  I17 I 0.82113 0.09297 0.02236 1.00000
  I18 I 0.06353 0.59297 0.52236 1.00000

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