NiH4(NO4)2

Alexandria ALEX

Alex-ID: agm005270385 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

NiH4(NO4)2

Alex-ID

agm005270385

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

302.05

Å³

Cell a

6.1554

Cell b

5.7454

Cell c

8.5417

α angle

89.23

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH4(NO4)2

2.00 · 6.7%

8.00 · 26.7%

4.00 · 13.3%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1134

eV/atom

Corrected total energy

-182.0282

Raw total energy

-166.4636

Electronic Structure

Indirect band gap

3.2314

Direct band gap

3.2314

DOS at Fermi level

0.0000

Total magnetisation

3.9914

μB

Additional Information

Prototype ID

AB2C4D8_50_spg14

Decomposition

NiH4(NO4)2

Computed at

2023-05-14 03:18:11.944284

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: agm005270385).

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 agm005270385
data_agm005270385
_cell_length_a     6.15536
_cell_length_b     5.74538
_cell_length_c     8.54166
_cell_angle_alpha  89.23253
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.04772
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.29231 0.59557 0.03274 1.00000
  H2 H 0.79231 0.40443 0.46726 1.00000
  H3 H 0.70769 0.40443 0.96726 1.00000
  H4 H 0.20769 0.59557 0.53274 1.00000
  H5 H 0.18520 0.80239 0.12207 1.00000
  H6 H 0.68520 0.19761 0.37793 1.00000
  H7 H 0.81480 0.19761 0.87793 1.00000
  H8 H 0.31480 0.80239 0.62207 1.00000
  N1 N 0.83235 0.75371 0.79309 1.00000
  N2 N 0.33235 0.24629 0.70691 1.00000
  N3 N 0.16765 0.24629 0.20691 1.00000
  N4 N 0.66765 0.75371 0.29309 1.00000
  O1 O 0.86865 0.95531 0.73135 1.00000
  O2 O 0.36865 0.04469 0.76865 1.00000
  O3 O 0.13135 0.04469 0.26865 1.00000
  O4 O 0.63135 0.95531 0.23135 1.00000
  O5 O 0.90624 0.57400 0.73672 1.00000
  O6 O 0.40624 0.42600 0.76328 1.00000
  O7 O 0.09376 0.42600 0.26328 1.00000
  O8 O 0.59376 0.57400 0.23672 1.00000
  O9 O 0.71487 0.74257 0.91797 1.00000
  O10 O 0.21487 0.25743 0.58203 1.00000
  O11 O 0.28513 0.25743 0.08203 1.00000
  O12 O 0.78513 0.74257 0.41797 1.00000
  O13 O 0.25543 0.76195 0.02251 1.00000
  O14 O 0.75543 0.23805 0.47749 1.00000
  O15 O 0.74457 0.23805 0.97749 1.00000
  O16 O 0.24457 0.76195 0.52251 1.00000

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