Navigation

HEAS Data Platform · Materials Science Database

NbAl(NiH4)2

Alexandria ALEX

Alex-ID: agm007486451 · Space group: C2/m (#12)

Basic Information

Formula
NbAl(NiH4)2
Alex-ID
agm007486451
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.91
ų
Cell a
5.2299
Å
Cell b
5.2299
Å
Cell c
5.2657
Å
α angle
63.40
°
β angle
63.40
°
γ angle
40.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbAl(NiH4)2
Nb
1.00 · 8.3%
Al
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2567
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-50.9805
eV
Raw total energy
-50.9805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1321
eV
DOS at Fermi level
2.7335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

NbH2 AlNi3H H2 AlNi

Computed at

2024-10-22 01:58:32.984995

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: agm007486451).

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 agm007486451
data_agm007486451
_cell_length_a     5.22991
_cell_length_b     5.22991
_cell_length_c     5.26566
_cell_angle_alpha  63.40123
_cell_angle_beta   63.40123
_cell_angle_gamma  40.94853
_cell_volume       82.91345
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.27696 0.27696 0.15099 1.00000
  Ni2 Ni 0.72304 0.72304 0.84901 1.00000
  H1 H 0.11283 0.11283 0.48618 1.00000
  H2 H 0.87712 0.37732 0.12686 1.00000
  H3 H 0.88717 0.88717 0.51382 1.00000
  H4 H 0.37732 0.87712 0.12686 1.00000
  H5 H 0.62268 0.12288 0.87314 1.00000
  H6 H 0.34571 0.34571 0.36692 1.00000
  H7 H 0.65429 0.65429 0.63308 1.00000
  H8 H 0.12288 0.62268 0.87314 1.00000
Get direct link