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HEAS Data Platform · Materials Science Database

KNiHI6

Alexandria ALEX

Alex-ID: agm007666718 · Space group: P1 (#1)

Basic Information

Formula
KNiHI6
Alex-ID
agm007666718
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
430.25
ų
Cell a
7.4914
Å
Cell b
7.1543
Å
Cell c
9.6844
Å
α angle
111.56
°
β angle
116.49
°
γ angle
76.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNiHI6
K
1.00 · 11.1%
Ni
1.00 · 11.1%
H
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.3239
eV/atom
Corrected total energy
-22.3418
eV
Raw total energy
-22.3418
eV

Electronic Structure

Indirect band gap
0.7798
eV
Direct band gap
0.8196
eV
DOS at Fermi level
-0.2225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_351_spg1

Decomposition

KI3 Ni(HI)2 NiI2 I

Computed at

2024-07-10 03:09:07.285205

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: agm007666718).

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 agm007666718
data_agm007666718
_cell_length_a     7.49144
_cell_length_b     7.15431
_cell_length_c     9.68439
_cell_angle_alpha  111.55759
_cell_angle_beta   116.48827
_cell_angle_gamma  76.10798
_cell_volume       430.24797
_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 0.67861 0.09757 0.78661 1.00000
  Ni1 Ni 0.95294 0.33868 0.56707 1.00000
  H1 H 0.95118 0.79147 0.52047 1.00000
  I1 I 0.28835 0.47861 0.69330 1.00000
  I2 I 0.73856 0.88325 0.10181 1.00000
  I3 I 0.62000 0.17991 0.40248 1.00000
  I4 I 0.79435 0.58952 0.40498 1.00000
  I5 I 0.85464 0.59612 0.84046 1.00000
  I6 I 0.12165 0.04493 0.68291 1.00000
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