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Cu3NiI6

Alexandria ALEX

Alex-ID: agm003572074 · Space group: R-3 (#148)

Basic Information

Formula
Cu3NiI6
Alex-ID
agm003572074
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
587.50
ų
Cell a
8.3820
Å
Cell b
8.3820
Å
Cell c
8.3820
Å
α angle
92.25
°
β angle
92.25
°
γ angle
92.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3NiI6
Cu
6.00 · 30.0%
Ni
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1603
eV/atom
Formation energy
0.0303
eV/atom
Corrected total energy
-54.5228
eV
Raw total energy
-54.5228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
10.0896
Total magnetisation
1.9881
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

NiI2 Cu3I4

Computed at

2022-04-26 00:10:24.806873

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: agm003572074).

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 agm003572074
data_agm003572074
_cell_length_a     8.38196
_cell_length_b     8.38196
_cell_length_c     8.38196
_cell_angle_alpha  92.24572
_cell_angle_beta   92.24572
_cell_angle_gamma  92.24572
_cell_volume       587.49903
_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 0.37129 0.96337 0.77071 1.00000
  Cu2 Cu 0.96337 0.77071 0.37129 1.00000
  Cu3 Cu 0.22929 0.62871 0.03663 1.00000
  Cu4 Cu 0.77071 0.37129 0.96337 1.00000
  Cu5 Cu 0.03663 0.22929 0.62871 1.00000
  Cu6 Cu 0.62871 0.03663 0.22929 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  I1 I 0.30650 0.95047 0.08568 1.00000
  I2 I 0.04953 0.91432 0.69350 1.00000
  I3 I 0.64468 0.78535 0.41947 1.00000
  I4 I 0.91432 0.69350 0.04953 1.00000
  I5 I 0.41947 0.64468 0.78535 1.00000
  I6 I 0.21465 0.58053 0.35532 1.00000
  I7 I 0.78535 0.41947 0.64468 1.00000
  I8 I 0.58053 0.35532 0.21465 1.00000
  I9 I 0.08568 0.30650 0.95047 1.00000
  I10 I 0.35532 0.21465 0.58053 1.00000
  I11 I 0.95047 0.08568 0.30650 1.00000
  I12 I 0.69350 0.04953 0.91432 1.00000
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