Navigation

HEAS Data Platform · Materials Science Database

Nb2FeNiH6

Alexandria ALEX

Alex-ID: agm008167382 · Space group: R-3m (#166)

Basic Information

Formula
Nb2FeNiH6
Alex-ID
agm008167382
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.45
ų
Cell a
8.5258
Å
Cell b
8.5258
Å
Cell c
8.5258
Å
α angle
31.07
°
β angle
31.07
°
γ angle
31.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeNiH6
Nb
4.00 · 20.0%
Fe
2.00 · 10.0%
Ni
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.0627
eV/atom
Corrected total energy
-108.9038
eV
Raw total energy
-108.9038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
11.9208
Total magnetisation
0.2863
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

NbNiH3 NbH2 FeH

Computed at

2024-05-29 07:50:41.615945

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: agm008167382).

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 agm008167382
data_agm008167382
_cell_length_a     8.52579
_cell_length_b     8.52579
_cell_length_c     8.52579
_cell_angle_alpha  31.07034
_cell_angle_beta   31.07034
_cell_angle_gamma  31.07034
_cell_volume       146.44738
_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 0.86874 0.86874 0.86874 1.00000
  Nb2 Nb 0.13126 0.13126 0.13126 1.00000
  Nb3 Nb 0.71603 0.71603 0.71603 1.00000
  Nb4 Nb 0.28397 0.28397 0.28397 1.00000
  Fe1 Fe 0.59366 0.59366 0.59366 1.00000
  Fe2 Fe 0.40634 0.40634 0.40634 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.37549 0.37549 0.89104 1.00000
  H2 H 0.37549 0.89104 0.37549 1.00000
  H3 H 0.89104 0.37549 0.37549 1.00000
  H4 H 0.62451 0.62451 0.10896 1.00000
  H5 H 0.62451 0.10896 0.62451 1.00000
  H6 H 0.10896 0.62451 0.62451 1.00000
  H7 H 0.20924 0.20924 0.68379 1.00000
  H8 H 0.20924 0.68379 0.20924 1.00000
  H9 H 0.68379 0.20924 0.20924 1.00000
  H10 H 0.79076 0.79076 0.31621 1.00000
  H11 H 0.79076 0.31621 0.79076 1.00000
  H12 H 0.31621 0.79076 0.79076 1.00000
Get direct link