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Cu(NiH2)3

Alexandria ALEX

Alex-ID: agm007444485 · Space group: C2/m (#12)

Basic Information

Formula
Cu(NiH2)3
Alex-ID
agm007444485
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.51
ų
Cell a
4.4402
Å
Cell b
4.4767
Å
Cell c
4.4555
Å
α angle
80.70
°
β angle
60.05
°
γ angle
70.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(NiH2)3
Cu
1.00 · 10.0%
Ni
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.0574
eV/atom
Corrected total energy
-41.5236
eV
Raw total energy
-41.5236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_14_spg5

Decomposition

Ni3H4 NiH4 Cu

Computed at

2024-04-22 08:18:29.566260

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: agm007444485).

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 agm007444485
data_agm007444485
_cell_length_a     4.44016
_cell_length_b     4.47669
_cell_length_c     4.45553
_cell_angle_alpha  80.70049
_cell_angle_beta   60.04959
_cell_angle_gamma  70.88708
_cell_volume       72.50622
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66564 0.49992 0.66861 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.33436 0.50008 0.33139 1.00000
  H1 H 0.06768 0.29305 0.33474 1.00000
  H2 H 0.26113 0.72196 0.00082 1.00000
  H3 H 0.59692 0.70691 0.33614 1.00000
  H4 H 0.93232 0.70695 0.66526 1.00000
  H5 H 0.40308 0.29309 0.66386 1.00000
  H6 H 0.73887 0.27804 0.99918 1.00000
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