NiH12(N3O2)2

Alexandria ALEX

Alex-ID: agm005230723 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

NiH12(N3O2)2

Alex-ID

agm005230723

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

203.28

Å³

Cell a

6.3755

Cell b

6.3755

Cell c

6.0036

α angle

69.89

β angle

69.89

γ angle

65.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NiH12(N3O2)2

1.00 · 4.3%

12.00 · 52.2%

6.00 · 26.1%

4.00 · 17.4%

Energy & Stability

Energy above hull

0.1856

eV/atom

Formation energy

-0.6753

eV/atom

Corrected total energy

-127.7401

Raw total energy

-122.7670

Electronic Structure

Indirect band gap

2.1540

Direct band gap

2.2540

DOS at Fermi level

0.0000

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB4C6D12_8_spg12

Decomposition

H5NO NiN2 H2O N2

Computed at

2023-05-09 07:52:38.655201

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: agm005230723).

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 agm005230723
data_agm005230723
_cell_length_a     6.37553
_cell_length_b     6.37553
_cell_length_c     6.00362
_cell_angle_alpha  69.89315
_cell_angle_beta   69.89315
_cell_angle_gamma  65.95358
_cell_volume       203.28208
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72384 0.06318 0.44370 1.00000
  H2 H 0.06318 0.72384 0.44370 1.00000
  H3 H 0.27616 0.93682 0.55630 1.00000
  H4 H 0.93682 0.27616 0.55630 1.00000
  H5 H 0.55181 0.17079 0.25122 1.00000
  H6 H 0.17079 0.55181 0.25122 1.00000
  H7 H 0.44819 0.82921 0.74878 1.00000
  H8 H 0.82921 0.44819 0.74878 1.00000
  H9 H 0.70464 0.32491 0.25172 1.00000
  H10 H 0.32491 0.70464 0.25172 1.00000
  H11 H 0.29536 0.67509 0.74828 1.00000
  H12 H 0.67509 0.29536 0.74828 1.00000
  N1 N 0.79820 0.79820 0.98252 1.00000
  N2 N 0.20180 0.20180 0.01748 1.00000
  N3 N 0.71216 0.15635 0.26882 1.00000
  N4 N 0.15635 0.71216 0.26882 1.00000
  N5 N 0.28784 0.84365 0.73118 1.00000
  N6 N 0.84365 0.28784 0.73118 1.00000
  O1 O 0.68967 0.68967 0.17443 1.00000
  O2 O 0.31033 0.31033 0.82557 1.00000
  O3 O 0.78654 0.78654 0.77954 1.00000
  O4 O 0.21346 0.21346 0.22046 1.00000

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