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Ni2H4Au

Alexandria ALEX

Alex-ID: agm096579447 · Space group: C2/m (#12)

Basic Information

Formula
Ni2H4Au
Alex-ID
agm096579447
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
58.75
ų
Cell a
2.7266
Å
Cell b
5.1036
Å
Cell c
4.4222
Å
α angle
97.46
°
β angle
89.88
°
γ angle
105.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H4Au
Ni
2.00 · 28.6%
H
4.00 · 57.1%
Au
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.0169
eV/atom
Corrected total energy
-27.9222
eV
Raw total energy
-27.9222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_154_spg12

Decomposition

Ni3H4 H6Au Au

Computed at

2025-04-10 19:53:14

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: agm096579447).

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 agm096579447
data_agm096579447
_cell_length_a     2.72662
_cell_length_b     5.10361
_cell_length_c     4.42222
_cell_angle_alpha  97.46241
_cell_angle_beta   89.87979
_cell_angle_gamma  105.54145
_cell_volume       58.75126
_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
  Ni1 Ni 0.19257 0.02703 0.82510 1.00000
  Ni2 Ni 0.66471 0.97287 0.31799 1.00000
  H1 H 0.25323 0.14986 0.20323 1.00000
  H2 H 0.76608 0.17454 0.66135 1.00000
  H3 H 0.09118 0.82553 0.48159 1.00000
  H4 H 0.60416 0.85015 0.93967 1.00000
  Au1 Au 0.92807 0.50003 0.07107 1.00000
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