K2NiH4(I2O7)2

Alexandria ALEX

Alex-ID: agm006301302 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2NiH4(I2O7)2

Alex-ID

agm006301302

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

367.33

Å³

Cell a

7.9077

Cell b

7.9773

Cell c

8.0870

α angle

61.93

β angle

60.25

γ angle

60.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2NiH4(I2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2002

eV/atom

Corrected total energy

-126.5644

Raw total energy

-114.5683

Electronic Structure

Indirect band gap

3.2351

Direct band gap

3.2899

DOS at Fermi level

0.0000

Total magnetisation

2.0215

μB

Additional Information

Prototype ID

AB2C4D4E14_2_spg5

Decomposition

Ni(IO3)2 KIO3 H2O

Computed at

2024-12-08 12:33:43

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: agm006301302).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006301302
data_agm006301302
_cell_length_a     7.90768
_cell_length_b     7.97727
_cell_length_c     8.08696
_cell_angle_alpha  61.92541
_cell_angle_beta   60.24537
_cell_angle_gamma  60.34029
_cell_volume       367.33479
_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 0.34502 0.00278 0.00008 1.00000
  K2 K 0.87359 0.00386 0.99284 1.00000
  Ni1 Ni 0.42036 0.49869 0.50227 1.00000
  H1 H 0.14204 0.37443 0.53471 1.00000
  H2 H 0.04258 0.62413 0.48418 1.00000
  H3 H 0.79617 0.52446 0.37238 1.00000
  H4 H 0.70142 0.46157 0.62557 1.00000
  I1 I 0.36395 0.49539 0.97911 1.00000
  I2 I 0.83162 0.51173 0.01774 1.00000
  I3 I 0.81212 0.03934 0.51608 1.00000
  I4 I 0.37321 0.96575 0.47574 1.00000
  O1 O 0.68980 0.47666 0.50074 1.00000
  O2 O 0.15255 0.49762 0.52799 1.00000
  O3 O 0.76313 0.90311 0.78335 1.00000
  O4 O 0.45389 0.10273 0.20831 1.00000
  O5 O 0.29294 0.77089 0.86661 1.00000
  O6 O 0.92744 0.23595 0.12812 1.00000
  O7 O 0.64882 0.42369 0.86205 1.00000
  O8 O 0.92546 0.58805 0.13132 1.00000
  O9 O 0.31805 0.42069 0.82534 1.00000
  O10 O 0.55547 0.57856 0.17741 1.00000
  O11 O 0.85950 0.84702 0.42082 1.00000
  O12 O 0.12932 0.15519 0.57077 1.00000
  O13 O 0.53775 0.18550 0.53153 1.00000
  O14 O 0.26561 0.81221 0.46496 1.00000

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