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Cu5Ni5H2

Alexandria ALEX

Alex-ID: agm006354409 · Space group: C2/m (#12)

Basic Information

Formula
Cu5Ni5H2
Alex-ID
agm006354409
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.89
ų
Cell a
5.8281
Å
Cell b
5.8281
Å
Cell c
8.5288
Å
α angle
78.83
°
β angle
78.83
°
γ angle
25.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5Ni5H2
Cu
5.00 · 41.7%
Ni
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1727
eV/atom
Formation energy
0.1364
eV/atom
Corrected total energy
-54.5614
eV
Raw total energy
-54.5614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.3712
Total magnetisation
1.3670
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

NiH Cu Ni

Computed at

2024-06-24 11:59:54.992035

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: agm006354409).

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 agm006354409
data_agm006354409
_cell_length_a     5.82807
_cell_length_b     5.82807
_cell_length_c     8.52881
_cell_angle_alpha  78.82820
_cell_angle_beta   78.82820
_cell_angle_gamma  25.19954
_cell_volume       120.88798
_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 0.88639 0.88639 0.80769 1.00000
  Cu2 Cu 0.38884 0.38884 0.29421 1.00000
  Cu3 Cu 0.61116 0.61116 0.70579 1.00000
  Cu4 Cu 0.11361 0.11361 0.19231 1.00000
  Cu5 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.29777 0.29777 0.59683 1.00000
  Ni3 Ni 0.19714 0.19714 0.90716 1.00000
  Ni4 Ni 0.80286 0.80286 0.09284 1.00000
  Ni5 Ni 0.70223 0.70223 0.40317 1.00000
  H1 H 0.98167 0.98167 0.31283 1.00000
  H2 H 0.01833 0.01833 0.68717 1.00000
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