Navigation

HEAS Data Platform · Materials Science Database

CoNiI4

Alexandria ALEX

Alex-ID: agm002265151 · Space group: I-4 (#82)

Basic Information

Formula
CoNiI4
Alex-ID
agm002265151
Elements
3
Sites
6
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
231.55
ų
Cell a
6.4749
Å
Cell b
6.4742
Å
Cell c
7.1752
Å
α angle
116.83
°
β angle
116.83
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoNiI4
I
4.00 · 66.7%
Ni
1.00 · 16.7%
Co
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.0222
eV/atom
Corrected total energy
-19.2412
eV
Raw total energy
-19.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.6733
Total magnetisation
4.9926
μB

Additional Information

Prototype ID

ABC4_18_spg82

Decomposition

NiI2 Co3Ni CoI3

Computed at

2018-12-24 15:02:02

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: agm002265151).

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 agm002265151
data_agm002265151
_cell_length_a     6.47494
_cell_length_b     6.47423
_cell_length_c     7.17523
_cell_angle_alpha  116.83275
_cell_angle_beta   116.83115
_cell_angle_gamma  89.98768
_cell_volume       231.54938
_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
  I1 I 0.59307 0.62896 0.75282 1.00000
  I2 I 0.87632 0.40679 0.24731 1.00000
  I3 I 0.37087 0.84047 0.24723 1.00000
  I4 I 0.15946 0.12375 0.75270 1.00000
  Ni1 Ni 0.50004 0.50001 0.00015 1.00000
  Co1 Co 0.25002 0.75002 0.50000 1.00000
Get direct link