Navigation

HEAS Data Platform · Materials Science Database

Cu(NiI3)2

Alexandria ALEX

Alex-ID: agm005689852 · Space group: C2/c (#15)

Basic Information

Formula
Cu(NiI3)2
Alex-ID
agm005689852
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.37
ų
Cell a
7.7441
Å
Cell b
10.1877
Å
Cell c
10.1877
Å
α angle
81.75
°
β angle
69.54
°
γ angle
69.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiI3)2
Cu
2.00 · 11.1%
Ni
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.0264
eV/atom
Corrected total energy
-50.5316
eV
Raw total energy
-50.5316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0445
eV
DOS at Fermi level
17.3364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_966_spg15

Decomposition

NiI2 I Cu3I4

Computed at

2023-07-09 01:43:21.686400

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: agm005689852).

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 agm005689852
data_agm005689852
_cell_length_a     7.74412
_cell_length_b     10.18774
_cell_length_c     10.18774
_cell_angle_alpha  81.74548
_cell_angle_beta   69.54271
_cell_angle_gamma  69.54271
_cell_volume       705.36791
_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
  Cu1 Cu 0.25000 0.81408 0.18592 1.00000
  Cu2 Cu 0.75000 0.18592 0.81408 1.00000
  Ni1 Ni 0.62530 0.38236 0.20744 1.00000
  Ni2 Ni 0.87470 0.79256 0.61764 1.00000
  Ni3 Ni 0.37470 0.61764 0.79256 1.00000
  Ni4 Ni 0.12530 0.20744 0.38236 1.00000
  I1 I 0.77909 0.31387 0.39714 1.00000
  I2 I 0.72091 0.60286 0.68613 1.00000
  I3 I 0.22091 0.68613 0.60286 1.00000
  I4 I 0.27909 0.39714 0.31387 1.00000
  I5 I 0.08253 0.18715 0.63772 1.00000
  I6 I 0.41747 0.36228 0.81285 1.00000
  I7 I 0.91747 0.81285 0.36228 1.00000
  I8 I 0.58253 0.63772 0.18715 1.00000
  I9 I 0.80815 0.17711 0.05410 1.00000
  I10 I 0.69185 0.94590 0.82289 1.00000
  I11 I 0.19185 0.82289 0.94590 1.00000
  I12 I 0.30815 0.05410 0.17711 1.00000
Get direct link