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Ni2H7W

Alexandria ALEX

Alex-ID: agm006200645 · Space group: Cm (#8)

Basic Information

Formula
Ni2H7W
Alex-ID
agm006200645
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
64.66
ų
Cell a
4.5218
Å
Cell b
4.5211
Å
Cell c
5.2373
Å
α angle
125.55
°
β angle
48.23
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7W
H
7.00 · 70.0%
W
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
0.1300
eV/atom
Corrected total energy
-45.8987
eV
Raw total energy
-45.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

Ni3H4 NiH4 W

Computed at

2023-11-24 17:18:34

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: agm006200645).

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 agm006200645
data_agm006200645
_cell_length_a     4.52179
_cell_length_b     4.52114
_cell_length_c     5.23729
_cell_angle_alpha  125.54593
_cell_angle_beta   48.22770
_cell_angle_gamma  116.50108
_cell_volume       64.66451
_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
  H1 H 0.00081 0.86224 0.42617 1.00000
  H2 H 0.09308 0.00096 0.77606 1.00000
  H3 H 0.43453 0.53846 0.66771 1.00000
  H4 H 0.00624 0.33045 0.32951 1.00000
  H5 H 0.56580 0.77126 0.32852 1.00000
  H6 H 0.45675 0.10130 0.20917 1.00000
  H7 H 0.78703 0.30396 0.77644 1.00000
  W1 W 0.87989 0.45840 0.14335 1.00000
  Ni1 Ni 0.34114 0.00825 0.90509 1.00000
  Ni2 Ni 0.66712 0.68209 0.90615 1.00000
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