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Zn(CuI3)2

Alexandria ALEX

Alex-ID: agm005709376 · Space group: Ibam (#72)

Basic Information

Formula
Zn(CuI3)2
Alex-ID
agm005709376
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
725.64
ų
Cell a
7.3098
Å
Cell b
10.6199
Å
Cell c
10.6199
Å
α angle
85.42
°
β angle
110.17
°
γ angle
110.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(CuI3)2
Zn
2.00 · 11.1%
Cu
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.2044
eV/atom
Corrected total energy
-41.4767
eV
Raw total energy
-41.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
24.6857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_736_spg15

Decomposition

Cu3I4 I ZnI2

Computed at

2023-07-07 00:47:15.196632

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: agm005709376).

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 agm005709376
data_agm005709376
_cell_length_a     7.30977
_cell_length_b     10.61993
_cell_length_c     10.61993
_cell_angle_alpha  85.42201
_cell_angle_beta   110.17475
_cell_angle_gamma  110.17476
_cell_volume       725.64042
_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
  Zn1 Zn 0.25000 0.75042 0.24958 1.00000
  Zn2 Zn 0.75000 0.24958 0.75042 1.00000
  Cu1 Cu 0.09958 0.32550 0.17506 1.00000
  Cu2 Cu 0.40042 0.82494 0.67450 1.00000
  Cu3 Cu 0.90042 0.67450 0.82494 1.00000
  Cu4 Cu 0.59958 0.17506 0.32550 1.00000
  I1 I 0.25218 0.16471 0.33656 1.00000
  I2 I 0.24782 0.66344 0.83529 1.00000
  I3 I 0.74782 0.83529 0.66344 1.00000
  I4 I 0.75218 0.33656 0.16471 1.00000
  I5 I 0.89612 0.25011 0.55599 1.00000
  I6 I 0.60388 0.44401 0.74989 1.00000
  I7 I 0.10388 0.74989 0.44401 1.00000
  I8 I 0.39612 0.55599 0.25011 1.00000
  I9 I 0.09020 0.24920 0.94531 1.00000
  I10 I 0.40980 0.05469 0.75080 1.00000
  I11 I 0.90980 0.75080 0.05469 1.00000
  I12 I 0.59020 0.94531 0.24920 1.00000
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