Navigation

HEAS Data Platform · Materials Science Database

ZnCoI4

Alexandria ALEX

Alex-ID: agm005757849 · Space group: I4_1/a (#88)

Basic Information

Formula
ZnCoI4
Alex-ID
agm005757849
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
486.32
ų
Cell a
5.9356
Å
Cell b
5.9356
Å
Cell c
14.4277
Å
α angle
101.87
°
β angle
101.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCoI4
Zn
2.00 · 16.7%
Co
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-32.6312
eV
Raw total energy
-32.6312
eV

Electronic Structure

Indirect band gap
0.2545
eV
Direct band gap
0.2545
eV
DOS at Fermi level
0.1315
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC4_1271_spg2

Decomposition

CoI3 Co ZnI2

Computed at

2023-07-28 02:56:14.108024

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: agm005757849).

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 agm005757849
data_agm005757849
_cell_length_a     5.93557
_cell_length_b     5.93557
_cell_length_c     14.42772
_cell_angle_alpha  101.87048
_cell_angle_beta   101.87049
_cell_angle_gamma  90.00000
_cell_volume       486.31953
_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 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  I1 I 0.19869 0.19807 0.88574 1.00000
  I2 I 0.06295 0.56233 0.61426 1.00000
  I3 I 0.94807 0.93705 0.38574 1.00000
  I4 I 0.31233 0.80131 0.11426 1.00000
  I5 I 0.80193 0.31295 0.11426 1.00000
  I6 I 0.43767 0.44869 0.38574 1.00000
  I7 I 0.55131 0.05193 0.61426 1.00000
  I8 I 0.68705 0.68767 0.88574 1.00000
Get direct link