K2NiH4(Cl2O7)2

Alexandria ALEX

Alex-ID: agm006301282 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

K2NiH4(Cl2O7)2

Alex-ID

agm006301282

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

371.11

Å³

Cell a

7.7308

Cell b

7.7022

Cell c

7.8899

α angle

99.05

β angle

114.03

γ angle

111.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K2NiH4(Cl2O7)2

2.00 · 8.0%

1.00 · 4.0%

4.00 · 16.0%

14.00 · 56.0%

Energy & Stability

Energy above hull

0.0276

eV/atom

Formation energy

-1.0730

eV/atom

Corrected total energy

-122.2021

Raw total energy

-110.2060

Electronic Structure

Indirect band gap

4.0689

Direct band gap

4.0803

DOS at Fermi level

0.0000

Total magnetisation

1.8818

μB

Additional Information

Prototype ID

AB2C4D4E14_2_spg5

Decomposition

NiH12(ClO6)2 NiH4(ClO4)2 KClO4 NiCl2

Computed at

2025-01-21 00:03:30

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: agm006301282).

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 agm006301282
data_agm006301282
_cell_length_a     7.73082
_cell_length_b     7.70222
_cell_length_c     7.88994
_cell_angle_alpha  99.05056
_cell_angle_beta   114.03303
_cell_angle_gamma  111.79413
_cell_volume       371.10732
_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 0.33469 0.34324 0.01028 1.00000
  K2 K 0.82361 0.83016 0.96010 1.00000
  Ni1 Ni 0.95439 0.44891 0.51019 1.00000
  H1 H 0.74023 0.10621 0.54586 1.00000
  H2 H 0.59292 0.21341 0.50601 1.00000
  H3 H 0.14602 0.67844 0.35582 1.00000
  H4 H 0.30146 0.78440 0.60267 1.00000
  Cl1 Cl 0.32207 0.82406 0.95027 1.00000
  Cl2 Cl 0.83757 0.34542 0.04266 1.00000
  Cl3 Cl 0.31457 0.33838 0.53107 1.00000
  Cl4 Cl 0.81516 0.78695 0.46272 1.00000
  O1 O 0.18596 0.66117 0.48528 1.00000
  O2 O 0.74193 0.23650 0.55262 1.00000
  O3 O 0.48664 0.42698 0.74633 1.00000
  O4 O 0.67955 0.73969 0.24524 1.00000
  O5 O 0.18829 0.92820 0.91783 1.00000
  O6 O 0.98625 0.25739 0.07333 1.00000
  O7 O 0.46460 0.89995 0.86412 1.00000
  O8 O 0.96799 0.56685 0.09400 1.00000
  O9 O 0.17010 0.60018 0.82921 1.00000
  O10 O 0.76030 0.32081 0.19228 1.00000
  O11 O 0.31563 0.15562 0.43228 1.00000
  O12 O 0.73436 0.88426 0.57115 1.00000
  O13 O 0.09767 0.25933 0.52561 1.00000
  O14 O 0.75986 0.58528 0.49307 1.00000

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