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Nb3NiH

Alexandria ALEX

Alex-ID: agm003728481 · Space group: P2_1/m (#11)

Basic Information

Formula
Nb3NiH
Alex-ID
agm003728481
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
137.84
ų
Cell a
2.7513
Å
Cell b
6.5381
Å
Cell c
7.7832
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb3NiH
Nb
6.00 · 60.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-0.0509
eV/atom
Corrected total energy
-78.9747
eV
Raw total energy
-78.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
7.8000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1195_spg63

Decomposition

Nb3H2 Nb7Ni6 Nb2Ni

Computed at

2022-04-16 00:08:34.514005

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: agm003728481).

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 agm003728481
data_agm003728481
_cell_length_a     2.75128
_cell_length_b     6.53813
_cell_length_c     7.78319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.10123
_cell_volume       137.83572
_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 0.02550 0.78325 0.45744 1.00000
  Nb2 Nb 0.97450 0.21675 0.54256 1.00000
  Nb3 Nb 0.02550 0.78325 0.04256 1.00000
  Nb4 Nb 0.97450 0.21675 0.95744 1.00000
  Nb5 Nb 0.57633 0.54518 0.75000 1.00000
  Nb6 Nb 0.42367 0.45482 0.25000 1.00000
  Ni1 Ni 0.43048 0.92701 0.75000 1.00000
  Ni2 Ni 0.56952 0.07299 0.25000 1.00000
  H1 H 0.48025 0.22457 0.75000 1.00000
  H2 H 0.51975 0.77543 0.25000 1.00000
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