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Cu(Ni2H)2

Alexandria ALEX

Alex-ID: agm095979014 · Space group: Cm (#8)

Basic Information

Formula
Cu(Ni2H)2
Alex-ID
agm095979014
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
61.56
ų
Cell a
2.5559
Å
Cell b
3.7677
Å
Cell c
6.8022
Å
α angle
73.40
°
β angle
79.19
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(Ni2H)2
Cu
1.00 · 14.3%
Ni
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-33.6390
eV
Raw total energy
-33.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.9695
Total magnetisation
0.5053
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

NiH Cu Ni

Computed at

2025-04-10 19:31:00

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: agm095979014).

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 agm095979014
data_agm095979014
_cell_length_a     2.55593
_cell_length_b     3.76765
_cell_length_c     6.80219
_cell_angle_alpha  73.39566
_cell_angle_beta   79.18971
_cell_angle_gamma  90.04344
_cell_volume       61.55577
_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 0.58136 0.92587 0.05392 1.00000
  Ni1 Ni 0.98911 0.33332 0.23864 1.00000
  Ni2 Ni 0.78597 0.11862 0.64257 1.00000
  Ni3 Ni 0.38558 0.76544 0.44264 1.00000
  Ni4 Ni 0.18343 0.55996 0.84689 1.00000
  H1 H 0.68959 0.30387 0.83329 1.00000
  H2 H 0.88495 0.49291 0.44205 1.00000
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