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Na2SiNiH8

Alexandria ALEX

Alex-ID: agm007432901 · Space group: P1 (#1)

Basic Information

Formula
Na2SiNiH8
Alex-ID
agm007432901
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.21
ų
Cell a
4.3085
Å
Cell b
5.4633
Å
Cell c
6.1372
Å
α angle
67.58
°
β angle
88.73
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SiNiH8
Na
2.00 · 16.7%
Si
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-41.7279
eV
Raw total energy
-41.7279
eV

Electronic Structure

Indirect band gap
1.7625
eV
Direct band gap
1.8295
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2729_spg1

Decomposition

Na2NiH6 SiNi SiH20 NaH

Computed at

2025-05-28 23:06:41

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: agm007432901).

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 agm007432901
data_agm007432901
_cell_length_a     4.30849
_cell_length_b     5.46327
_cell_length_c     6.13716
_cell_angle_alpha  67.58218
_cell_angle_beta   88.72770
_cell_angle_gamma  74.55565
_cell_volume       128.20847
_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 0.56596 0.28917 0.20295 1.00000
  Na2 Na 0.22579 0.66648 0.60887 1.00000
  Si1 Si 0.61971 0.01055 0.81757 1.00000
  Ni1 Ni 0.21450 0.01863 0.03902 1.00000
  H1 H 0.65579 0.82265 0.67711 1.00000
  H2 H 0.99141 0.88948 0.91028 1.00000
  H3 H 0.43175 0.73334 0.18130 1.00000
  H4 H 0.07200 0.02430 0.27121 1.00000
  H5 H 0.07779 0.33256 0.92536 1.00000
  H6 H 0.63161 0.26490 0.59855 1.00000
  H7 H 0.00468 0.40877 0.43621 1.00000
  H8 H 0.00903 0.53917 0.33158 1.00000
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