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Ni2H4Os

Alexandria ALEX

Alex-ID: agm006565705 · Space group: Imma (#74)

Basic Information

Formula
Ni2H4Os
Alex-ID
agm006565705
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
98.55
ų
Cell a
5.2222
Å
Cell b
5.2222
Å
Cell c
5.2222
Å
α angle
124.07
°
β angle
118.24
°
γ angle
88.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H4Os
Ni
4.00 · 28.6%
H
8.00 · 57.1%
Os
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2791
eV/atom
Formation energy
0.2075
eV/atom
Corrected total energy
-68.6082
eV
Raw total energy
-68.6082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
8.5864
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

Ni3H4 NiH4 Os

Computed at

2024-07-09 18:03:44.945227

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: agm006565705).

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 agm006565705
data_agm006565705
_cell_length_a     5.22224
_cell_length_b     5.22224
_cell_length_c     5.22224
_cell_angle_alpha  124.07061
_cell_angle_beta   118.24237
_cell_angle_gamma  88.08502
_cell_volume       98.55225
_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 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.00000 0.50000 0.50000 1.00000
  H1 H 0.72888 0.72374 0.49485 1.00000
  H2 H 0.27112 0.27626 0.50515 1.00000
  H3 H 0.73867 0.26908 0.46959 1.00000
  H4 H 0.72888 0.23403 0.00515 1.00000
  H5 H 0.29949 0.26908 0.03041 1.00000
  H6 H 0.26133 0.73092 0.53041 1.00000
  H7 H 0.27112 0.76597 0.99485 1.00000
  H8 H 0.70051 0.73092 0.96959 1.00000
  Os1 Os 0.09304 0.84304 0.25000 1.00000
  Os2 Os 0.90696 0.15696 0.75000 1.00000
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