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NaNiH3

Alexandria ALEX

Alex-ID: agm003068356 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NaNiH3
Alex-ID
agm003068356
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
169.56
ų
Cell a
18.4454
Å
Cell b
4.5182
Å
Cell c
5.9933
Å
α angle
90.00
°
β angle
160.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNiH3
Ni
4.00 · 20.0%
H
12.00 · 60.0%
Na
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-0.1497
eV/atom
Corrected total energy
-70.2831
eV
Raw total energy
-70.2831
eV

Electronic Structure

Indirect band gap
0.1192
eV
Direct band gap
0.2892
eV
DOS at Fermi level
0.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1678_spg14

Decomposition

NaNiH3

Computed at

2016-01-26 23:33:33

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: agm003068356).

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 agm003068356
data_agm003068356
_cell_length_a     18.44537
_cell_length_b     4.51820
_cell_length_c     5.99329
_cell_angle_alpha  90.00000
_cell_angle_beta   160.15492
_cell_angle_gamma  90.00000
_cell_volume       169.56267
_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 0.57861 0.74205 0.81705 1.00000
  Ni2 Ni 0.42139 0.25795 0.18295 1.00000
  Ni3 Ni 0.92139 0.24205 0.68295 1.00000
  Ni4 Ni 0.07861 0.75795 0.31705 1.00000
  H1 H 0.34341 0.92923 0.08825 1.00000
  H2 H 0.65659 0.07077 0.91175 1.00000
  H3 H 0.15659 0.42923 0.41175 1.00000
  H4 H 0.84341 0.57077 0.58825 1.00000
  H5 H 0.45288 0.43081 0.50250 1.00000
  H6 H 0.54712 0.56919 0.49750 1.00000
  H7 H 0.04712 0.93081 0.99750 1.00000
  H8 H 0.95288 0.06919 0.00250 1.00000
  H9 H 0.59175 0.78179 0.12514 1.00000
  H10 H 0.40825 0.21821 0.87486 1.00000
  H11 H 0.90825 0.28179 0.37486 1.00000
  H12 H 0.09175 0.71821 0.62514 1.00000
  Na1 Na 0.17812 0.23970 0.90037 1.00000
  Na2 Na 0.82188 0.76030 0.09963 1.00000
  Na3 Na 0.32188 0.73970 0.59963 1.00000
  Na4 Na 0.67812 0.26030 0.40037 1.00000
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