Navigation

HEAS Data Platform · Materials Science Database

NbCu(NiH4)2

Alexandria ALEX

Alex-ID: agm007750720 · Space group: R-3m (#166)

Basic Information

Formula
NbCu(NiH4)2
Alex-ID
agm007750720
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
76.96
ų
Cell a
6.7922
Å
Cell b
6.7922
Å
Cell c
6.7922
Å
α angle
31.73
°
β angle
31.73
°
γ angle
31.73
°

Composition

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

Energy & Stability

Energy above hull
0.2591
eV/atom
Formation energy
0.1275
eV/atom
Corrected total energy
-50.1853
eV
Raw total energy
-50.1853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

NbNiH3 NiH4 CuH4 Cu

Computed at

2024-10-15 10:57:19.479407

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: agm007750720).

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 agm007750720
data_agm007750720
_cell_length_a     6.79222
_cell_length_b     6.79222
_cell_length_c     6.79222
_cell_angle_alpha  31.72637
_cell_angle_beta   31.72637
_cell_angle_gamma  31.72637
_cell_volume       76.95708
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.26112 0.26112 0.26112 1.00000
  Ni2 Ni 0.73888 0.73888 0.73888 1.00000
  H1 H 0.17694 0.17694 0.17694 1.00000
  H2 H 0.75253 0.26910 0.75253 1.00000
  H3 H 0.82306 0.82306 0.82306 1.00000
  H4 H 0.26910 0.75253 0.75253 1.00000
  H5 H 0.73090 0.24747 0.24747 1.00000
  H6 H 0.75253 0.75253 0.26910 1.00000
  H7 H 0.24747 0.24747 0.73090 1.00000
  H8 H 0.24747 0.73090 0.24747 1.00000
Get direct link