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KNiI3

Alexandria ALEX

Alex-ID: agm005756036 · Space group: I4/m (#87)

Basic Information

Formula
KNiI3
Alex-ID
agm005756036
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
373.64
ų
Cell a
7.5790
Å
Cell b
7.5787
Å
Cell c
8.4330
Å
α angle
63.43
°
β angle
63.11
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNiI3
K
2.00 · 20.0%
Ni
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.5204
eV/atom
Corrected total energy
-28.2764
eV
Raw total energy
-28.2764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0986
eV
DOS at Fermi level
7.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1592_spg87

Decomposition

NiI2 KI

Computed at

2023-07-04 11:11:10.402727

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: agm005756036).

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 agm005756036
data_agm005756036
_cell_length_a     7.57901
_cell_length_b     7.57870
_cell_length_c     8.43304
_cell_angle_alpha  63.42676
_cell_angle_beta   63.10786
_cell_angle_gamma  90.04227
_cell_volume       373.63699
_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
  K1 K 0.80089 0.51297 0.23293 1.00000
  K2 K 0.30099 0.01134 0.23301 1.00000
  Ni1 Ni 0.13640 0.34774 0.56173 1.00000
  Ni2 Ni 0.96724 0.17891 0.90081 1.00000
  I1 I 0.32933 0.53938 0.17614 1.00000
  I2 I 0.23619 0.53524 0.73022 1.00000
  I3 I 0.32253 0.07901 0.73289 1.00000
  I4 I 0.78095 0.44735 0.73042 1.00000
  I5 I 0.77415 0.98668 0.28671 1.00000
  I6 I 0.86738 0.99117 0.73274 1.00000
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