Navigation

HEAS Data Platform · Materials Science Database

Ni2H4W

Alexandria ALEX

Alex-ID: agm096532745 · Space group: Pm (#6)

Basic Information

Formula
Ni2H4W
Alex-ID
agm096532745
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
54.93
ų
Cell a
2.6805
Å
Cell b
4.3940
Å
Cell c
4.6738
Å
α angle
86.24
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H4W
Ni
2.00 · 28.6%
H
4.00 · 57.1%
W
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.0807
eV/atom
Corrected total energy
-36.9149
eV
Raw total energy
-36.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
3.9188
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

Ni3H4 NiH4 W

Computed at

2025-04-10 19:47:13

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: agm096532745).

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 agm096532745
data_agm096532745
_cell_length_a     2.68049
_cell_length_b     4.39398
_cell_length_c     4.67380
_cell_angle_alpha  86.24417
_cell_angle_beta   90.00950
_cell_angle_gamma  90.02144
_cell_volume       54.92988
_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 0.99900 0.93803 0.20785 1.00000
  Ni2 Ni 0.49962 0.98176 0.73158 1.00000
  H1 H 0.50019 0.35490 0.64361 1.00000
  H2 H 0.00089 0.30460 0.26670 1.00000
  H3 H 0.99958 0.82566 0.57111 1.00000
  H4 H 0.50056 0.61954 0.16604 1.00000
  W1 W 0.00018 0.47552 0.91311 1.00000
Get direct link