Navigation

HEAS Data Platform · Materials Science Database

Cu(NiH2)2

Alexandria ALEX

Alex-ID: agm003458741 · Space group: Fd-3m (#227)

Basic Information

Formula
Cu(NiH2)2
Alex-ID
agm003458741
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
96.30
ų
Cell a
5.1696
Å
Cell b
5.1695
Å
Cell c
5.1039
Å
α angle
119.83
°
β angle
119.84
°
γ angle
90.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiH2)2
Cu
2.00 · 14.3%
Ni
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-57.7658
eV
Raw total energy
-57.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
2.3974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Ni3H4 NiH4 Cu

Computed at

2022-02-28 19:46:24.371857

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: agm003458741).

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 agm003458741
data_agm003458741
_cell_length_a     5.16963
_cell_length_b     5.16952
_cell_length_c     5.10394
_cell_angle_alpha  119.83487
_cell_angle_beta   119.84098
_cell_angle_gamma  90.72462
_cell_volume       96.30197
_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
  Cu1 Cu 0.24860 0.75152 0.49995 1.00000
  Cu2 Cu 0.00139 0.99848 0.00004 1.00000
  Ni1 Ni 0.62501 0.37498 0.74998 1.00000
  Ni2 Ni 0.62500 0.87502 0.25001 1.00000
  Ni3 Ni 0.62500 0.37499 0.25002 1.00000
  Ni4 Ni 0.12497 0.37498 0.74998 1.00000
  H1 H 0.85732 0.14142 0.27676 1.00000
  H2 H 0.39269 0.60860 0.22325 1.00000
  H3 H 0.86439 0.58005 0.72232 1.00000
  H4 H 0.85862 0.14275 0.72339 1.00000
  H5 H 0.41990 0.13551 0.27756 1.00000
  H6 H 0.38561 0.16995 0.77767 1.00000
  H7 H 0.39138 0.60725 0.77661 1.00000
  H8 H 0.83010 0.61450 0.22246 1.00000
Get direct link