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ZnCuI3

Alexandria ALEX

Alex-ID: agm005776860 · Space group: P-1 (#2)

Basic Information

Formula
ZnCuI3
Alex-ID
agm005776860
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.83
ų
Cell a
4.1572
Å
Cell b
8.8742
Å
Cell c
12.6369
Å
α angle
110.02
°
β angle
106.40
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCuI3
Zn
2.00 · 20.0%
Cu
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-23.7602
eV
Raw total energy
-23.7602
eV

Electronic Structure

Indirect band gap
1.7697
eV
Direct band gap
1.7697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7655_spg2

Decomposition

Cu3I4 Cu ZnI2

Computed at

2023-07-03 22:42:32.281618

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: agm005776860).

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 agm005776860
data_agm005776860
_cell_length_a     4.15724
_cell_length_b     8.87416
_cell_length_c     12.63691
_cell_angle_alpha  110.02295
_cell_angle_beta   106.39591
_cell_angle_gamma  102.23090
_cell_volume       394.82943
_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 0.35102 0.58470 0.75835 1.00000
  Zn2 Zn 0.64898 0.41530 0.24165 1.00000
  Cu1 Cu 0.03837 0.06347 0.11249 1.00000
  Cu2 Cu 0.96163 0.93653 0.88751 1.00000
  I1 I 0.81111 0.72743 0.99172 1.00000
  I2 I 0.18889 0.27257 0.00828 1.00000
  I3 I 0.71416 0.13525 0.26645 1.00000
  I4 I 0.28584 0.86475 0.73355 1.00000
  I5 I 0.67189 0.37792 0.65811 1.00000
  I6 I 0.32811 0.62208 0.34189 1.00000
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