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Ni(MoH2)2

Alexandria ALEX

Alex-ID: agm096159232 · Space group: Pm (#6)

Basic Information

Formula
Ni(MoH2)2
Alex-ID
agm096159232
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
60.07
ų
Cell a
4.4230
Å
Cell b
3.1167
Å
Cell c
4.3806
Å
α angle
90.00
°
β angle
95.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(MoH2)2
Ni
1.00 · 14.3%
Mo
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2279
eV/atom
Formation energy
0.1430
eV/atom
Corrected total energy
-39.4039
eV
Raw total energy
-39.4039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
2.5630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_159_spg65

Decomposition

Ni3H4 NiH4 MoH

Computed at

2025-04-10 19:49:25

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: agm096159232).

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 agm096159232
data_agm096159232
_cell_length_a     4.42303
_cell_length_b     3.11673
_cell_length_c     4.38058
_cell_angle_alpha  90.00000
_cell_angle_beta   95.87888
_cell_angle_gamma  90.00000
_cell_volume       60.07051
_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 0.41884 0.50000 0.84182 1.00000
  Mo1 Mo 0.98753 0.50000 0.26136 1.00000
  Mo2 Mo 0.91498 0.00000 0.74667 1.00000
  H1 H 0.75934 0.00000 0.15632 1.00000
  H2 H 0.68145 0.50000 0.58158 1.00000
  H3 H 0.38446 0.50000 0.20906 1.00000
  H4 H 0.35339 0.00000 0.70319 1.00000
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