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NaNi5H8

Alexandria ALEX

Alex-ID: agm006115419 · Space group: C2/m (#12)

Basic Information

Formula
NaNi5H8
Alex-ID
agm006115419
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.50
ų
Cell a
2.6542
Å
Cell b
6.6315
Å
Cell c
6.3407
Å
α angle
106.37
°
β angle
102.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNi5H8
Na
1.00 · 7.1%
Ni
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.1165
eV/atom
Corrected total energy
-57.7866
eV
Raw total energy
-57.7866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Na(NiH2)4 NiH NaNiH3

Computed at

2023-07-11 11:51:59.427223

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: agm006115419).

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 agm006115419
data_agm006115419
_cell_length_a     2.65424
_cell_length_b     6.63148
_cell_length_c     6.34074
_cell_angle_alpha  106.37357
_cell_angle_beta   102.08138
_cell_angle_gamma  89.99974
_cell_volume       104.50179
_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
  Na1 Na 0.49993 0.50001 0.99987 1.00000
  Ni1 Ni 0.27224 0.67364 0.54449 1.00000
  Ni2 Ni 0.72763 0.32629 0.45525 1.00000
  Ni3 Ni 0.34214 0.08095 0.68427 1.00000
  Ni4 Ni 0.65788 0.91892 0.31577 1.00000
  Ni5 Ni 0.00004 0.00002 0.00007 1.00000
  H1 H 0.23503 0.17038 0.47005 1.00000
  H2 H 0.76513 0.82990 0.53028 1.00000
  H3 H 0.17700 0.43436 0.35399 1.00000
  H4 H 0.82286 0.56559 0.64573 1.00000
  H5 H 0.07671 0.81854 0.15342 1.00000
  H6 H 0.92331 0.18141 0.84662 1.00000
  H7 H 0.41014 0.88905 0.82028 1.00000
  H8 H 0.58995 0.11095 0.17990 1.00000
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