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Na3Ni2AgH9

Alexandria ALEX

Alex-ID: agm006716724 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Na3Ni2AgH9
Alex-ID
agm006716724
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
132.07
ų
Cell a
4.9825
Å
Cell b
4.9825
Å
Cell c
6.1429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ni2AgH9
Na
3.00 · 20.0%
Ni
2.00 · 13.3%
Ag
1.00 · 6.7%
H
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.1894
eV/atom
Corrected total energy
-50.3743
eV
Raw total energy
-50.3743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6886
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D9_0_spg164

Decomposition

Na2NiH6 NaNiH3 Ag

Computed at

2024-02-25 05:39:18

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: agm006716724).

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 agm006716724
data_agm006716724
_cell_length_a     4.98252
_cell_length_b     4.98252
_cell_length_c     6.14287
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       132.06873
_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 0.33333 0.66667 0.17186 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.66667 0.33333 0.82814 1.00000
  Ni1 Ni 0.33333 0.66667 0.65378 1.00000
  Ni2 Ni 0.66667 0.33333 0.34622 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.81666 0.18334 0.19051 1.00000
  H2 H 0.81666 0.63332 0.19051 1.00000
  H3 H 0.36668 0.18334 0.19051 1.00000
  H4 H 0.63332 0.81666 0.80949 1.00000
  H5 H 0.18334 0.36668 0.80949 1.00000
  H6 H 0.18334 0.81666 0.80949 1.00000
  H7 H 0.50000 0.00000 0.50000 1.00000
  H8 H 0.00000 0.50000 0.50000 1.00000
  H9 H 0.50000 0.50000 0.50000 1.00000
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