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NbNiH6

Alexandria ALEX

Alex-ID: agm079285702 · Space group: Imm2 (#44)

Basic Information

Formula
NbNiH6
Alex-ID
agm079285702
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
61.31
ų
Cell a
5.1856
Å
Cell b
2.8619
Å
Cell c
4.9475
Å
α angle
90.00
°
β angle
61.58
°
γ angle
73.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNiH6
Nb
1.00 · 12.5%
Ni
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.0617
eV/atom
Corrected total energy
-35.7857
eV
Raw total energy
-35.7857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8331
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_13_spg8

Decomposition

NiH4 NbH2

Computed at

2025-06-26 22:10:02

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: agm079285702).

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 agm079285702
data_agm079285702
_cell_length_a     5.18556
_cell_length_b     2.86186
_cell_length_c     4.94747
_cell_angle_alpha  90.00220
_cell_angle_beta   61.57704
_cell_angle_gamma  73.97664
_cell_volume       61.30850
_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 0.00031 0.92158 0.10906 1.00000
  Ni1 Ni 0.17417 0.33506 0.52262 1.00000
  H1 H 0.85756 0.49305 0.42317 1.00000
  H2 H 0.24190 0.80106 0.31396 1.00000
  H3 H 0.57952 0.13197 0.31941 1.00000
  H4 H 0.24286 0.80059 0.66306 1.00000
  H5 H 0.85788 0.49285 0.93661 1.00000
  H6 H 0.29581 0.27384 0.96210 1.00000
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