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Cu(Ni2H)4

Alexandria ALEX

Alex-ID: agm006536366 · Space group: Immm (#71)

Basic Information

Formula
Cu(Ni2H)4
Alex-ID
agm006536366
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
106.83
ų
Cell a
6.7877
Å
Cell b
6.7877
Å
Cell c
6.7877
Å
α angle
158.32
°
β angle
111.10
°
γ angle
73.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Ni2H)4
Cu
1.00 · 7.7%
Ni
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.0463
eV/atom
Corrected total energy
-63.9915
eV
Raw total energy
-63.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.7800
Total magnetisation
1.3790
μB

Additional Information

Prototype ID

AB4C8_145_spg2

Decomposition

NiH Cu Ni

Computed at

2024-02-27 17:57:49.808828

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: agm006536366).

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 agm006536366
data_agm006536366
_cell_length_a     6.78774
_cell_length_b     6.78774
_cell_length_c     6.78774
_cell_angle_alpha  158.32498
_cell_angle_beta   111.09706
_cell_angle_gamma  73.18738
_cell_volume       106.83026
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66505 0.66505 0.00000 1.00000
  Ni2 Ni 0.33226 0.00000 0.33226 1.00000
  Ni3 Ni 0.66774 0.00000 0.66774 1.00000
  Ni4 Ni 0.33495 0.33495 0.00000 1.00000
  Ni5 Ni 0.99921 0.33593 0.66329 1.00000
  Ni6 Ni 0.32736 0.66407 0.66329 1.00000
  Ni7 Ni 0.00079 0.66407 0.33671 1.00000
  Ni8 Ni 0.67264 0.33593 0.33671 1.00000
  H1 H 0.16194 0.83365 0.32830 1.00000
  H2 H 0.50535 0.83365 0.67170 1.00000
  H3 H 0.49465 0.16635 0.32830 1.00000
  H4 H 0.83806 0.16635 0.67170 1.00000
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