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Cu3(Ni2H)2

Alexandria ALEX

Alex-ID: agm005672323 · Space group: C2/m (#12)

Basic Information

Formula
Cu3(Ni2H)2
Alex-ID
agm005672323
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.30
ų
Cell a
2.5040
Å
Cell b
6.4331
Å
Cell c
6.3420
Å
α angle
122.03
°
β angle
90.00
°
γ angle
101.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(Ni2H)2
Cu
3.00 · 33.3%
Ni
4.00 · 44.4%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0796
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-41.8143
eV
Raw total energy
-41.8143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_767_spg12

Decomposition

NiH Cu Ni

Computed at

2023-06-27 03:35:17.250849

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: agm005672323).

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 agm005672323
data_agm005672323
_cell_length_a     2.50399
_cell_length_b     6.43308
_cell_length_c     6.34197
_cell_angle_alpha  122.02864
_cell_angle_beta   89.99999
_cell_angle_gamma  101.22242
_cell_volume       84.29545
_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 0.35802 0.71604 0.55941 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.64198 0.28396 0.44059 1.00000
  Ni1 Ni 0.70247 0.40493 0.12686 1.00000
  Ni2 Ni 0.07028 0.14057 0.71569 1.00000
  Ni3 Ni 0.92972 0.85943 0.28431 1.00000
  Ni4 Ni 0.29753 0.59507 0.87314 1.00000
  H1 H 0.31757 0.63513 0.19427 1.00000
  H2 H 0.68244 0.36487 0.80573 1.00000
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