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Na4Ni3H10

Alexandria ALEX

Alex-ID: agm006358580 · Space group: I4/mmm (#139)

Basic Information

Formula
Na4Ni3H10
Alex-ID
agm006358580
Elements
3
Sites
17
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
145.99
ų
Cell a
12.7408
Å
Cell b
12.7408
Å
Cell c
12.7408
Å
α angle
164.59
°
β angle
164.59
°
γ angle
21.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ni3H10
Na
4.00 · 23.5%
Ni
3.00 · 17.6%
H
10.00 · 58.8%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-59.1826
eV
Raw total energy
-59.1826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0648
eV
DOS at Fermi level
3.4138
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C10_28_spg2

Decomposition

NaNiH3 NaH

Computed at

2024-02-26 10:41:29

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: agm006358580).

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 agm006358580
data_agm006358580
_cell_length_a     12.74076
_cell_length_b     12.74076
_cell_length_c     12.74076
_cell_angle_alpha  164.59106
_cell_angle_beta   164.59106
_cell_angle_gamma  21.85823
_cell_volume       145.98826
_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 0.56692 0.56692 0.00000 1.00000
  Na2 Na 0.43308 0.43308 0.00000 1.00000
  Na3 Na 0.29958 0.29958 0.00000 1.00000
  Na4 Na 0.70042 0.70042 0.00000 1.00000
  Ni1 Ni 0.13644 0.13644 0.00000 1.00000
  Ni2 Ni 0.86356 0.86356 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13421 0.63421 0.50000 1.00000
  H2 H 0.07043 0.07043 0.00000 1.00000
  H3 H 0.63421 0.13421 0.50000 1.00000
  H4 H 0.86579 0.36579 0.50000 1.00000
  H5 H 0.36579 0.86579 0.50000 1.00000
  H6 H 0.92957 0.92957 0.00000 1.00000
  H7 H 0.20210 0.20210 0.00000 1.00000
  H8 H 0.79790 0.79790 0.00000 1.00000
  H9 H 0.00000 0.50000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.50000 1.00000
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