Navigation

HEAS Data Platform · Materials Science Database

NbNi7H6

Alexandria ALEX

Alex-ID: agm005583403 · Space group: R3 (#146)

Basic Information

Formula
NbNi7H6
Alex-ID
agm005583403
Elements
3
Sites
14
Space group
R3 (#146)
Crystal system
trigonal
Volume
114.10
ų
Cell a
4.5161
Å
Cell b
4.5161
Å
Cell c
6.9662
Å
α angle
71.09
°
β angle
71.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi7H6
Nb
1.00 · 7.1%
Ni
7.00 · 50.0%
H
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-70.9594
eV
Raw total energy
-70.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_65_spg146

Decomposition

NbNiH3 NiH NbNi3

Computed at

2023-06-08 21:29:18.996240

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: agm005583403).

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 agm005583403
data_agm005583403
_cell_length_a     4.51606
_cell_length_b     4.51606
_cell_length_c     6.96618
_cell_angle_alpha  71.08640
_cell_angle_beta   71.08640
_cell_angle_gamma  60.00000
_cell_volume       114.09619
_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
  Nb1 Nb 0.99816 0.99816 0.00552 1.00000
  Ni1 Ni 0.88980 0.21220 0.34557 1.00000
  Ni2 Ni 0.43989 0.11057 0.66776 1.00000
  Ni3 Ni 0.78178 0.43989 0.66776 1.00000
  Ni4 Ni 0.66296 0.66296 0.01111 1.00000
  Ni5 Ni 0.21220 0.55242 0.34557 1.00000
  Ni6 Ni 0.55242 0.88980 0.34557 1.00000
  Ni7 Ni 0.11057 0.78178 0.66776 1.00000
  H1 H 0.71219 0.06988 0.80091 1.00000
  H2 H 0.57924 0.28206 0.21137 1.00000
  H3 H 0.92733 0.57924 0.21137 1.00000
  H4 H 0.06988 0.41702 0.80091 1.00000
  H5 H 0.41702 0.71219 0.80091 1.00000
  H6 H 0.28206 0.92733 0.21137 1.00000
Get direct link