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CuNi5H8

Alexandria ALEX

Alex-ID: agm007343493 · Space group: P2/m (#10)

Basic Information

Formula
CuNi5H8
Alex-ID
agm007343493
Elements
3
Sites
14
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
92.72
ų
Cell a
2.7851
Å
Cell b
4.8326
Å
Cell c
7.0830
Å
α angle
76.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi5H8
Cu
1.00 · 7.1%
Ni
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.0387
eV/atom
Corrected total energy
-59.5385
eV
Raw total energy
-59.5385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_322_spg1

Decomposition

Ni3H4 NiH4 Cu

Computed at

2024-05-14 01:15:59.179601

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: agm007343493).

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 agm007343493
data_agm007343493
_cell_length_a     2.78512
_cell_length_b     4.83264
_cell_length_c     7.08301
_cell_angle_alpha  76.55425
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.72067
_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 0.50000 0.22168 0.34097 1.00000
  Ni2 Ni 0.50000 0.77832 0.65903 1.00000
  Ni3 Ni 0.00000 0.71901 0.34031 1.00000
  Ni4 Ni 0.00000 0.28099 0.65969 1.00000
  Ni5 Ni 0.00000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.63470 0.59792 1.00000
  H2 H 0.00000 0.36530 0.40208 1.00000
  H3 H 0.50000 0.13055 0.60234 1.00000
  H4 H 0.50000 0.86945 0.39766 1.00000
  H5 H 0.00000 0.22437 0.89154 1.00000
  H6 H 0.00000 0.77563 0.10846 1.00000
  H7 H 0.50000 0.32057 0.10789 1.00000
  H8 H 0.50000 0.67943 0.89211 1.00000
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