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NbNi2H7

Alexandria ALEX

Alex-ID: agm006200682 · Space group: P1 (#1)

Basic Information

Formula
NbNi2H7
Alex-ID
agm006200682
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
66.23
ų
Cell a
5.8131
Å
Cell b
4.4464
Å
Cell c
6.5716
Å
α angle
126.23
°
β angle
29.04
°
γ angle
118.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi2H7
H
7.00 · 70.0%
Nb
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.0568
eV/atom
Corrected total energy
-44.8839
eV
Raw total energy
-44.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2285
eV
DOS at Fermi level
1.7759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_834_spg8

Decomposition

NbNiH3 NiH4

Computed at

2023-11-24 07:02:55

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: agm006200682).

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 agm006200682
data_agm006200682
_cell_length_a     5.81309
_cell_length_b     4.44639
_cell_length_c     6.57158
_cell_angle_alpha  126.22509
_cell_angle_beta   29.04188
_cell_angle_gamma  118.68237
_cell_volume       66.22539
_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
  H1 H 0.99075 0.86082 0.27637 1.00000
  H2 H 0.85254 0.80112 0.76051 1.00000
  H3 H 0.61104 0.46970 0.58885 1.00000
  H4 H 0.29268 0.25875 0.99716 1.00000
  H5 H 0.57514 0.96864 0.34092 1.00000
  H6 H 0.29174 0.45159 0.56165 1.00000
  H7 H 0.70747 0.32812 0.92722 1.00000
  Nb1 Nb 0.95854 0.31668 0.00503 1.00000
  Ni1 Ni 0.55333 0.92359 0.80915 1.00000
  Ni2 Ni 0.39917 0.67838 0.20131 1.00000
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