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Li2NiH6Os

Alexandria ALEX

Alex-ID: agm007446438 · Space group: C2/m (#12)

Basic Information

Formula
Li2NiH6Os
Alex-ID
agm007446438
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
72.55
ų
Cell a
4.6234
Å
Cell b
4.6234
Å
Cell c
4.8225
Å
α angle
58.90
°
β angle
58.90
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiH6Os
Li
2.00 · 20.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.1714
eV/atom
Corrected total energy
-41.9934
eV
Raw total energy
-41.9934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
3.6845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Li4H6Os LiNiH3 Li2H8Os Os

Computed at

2024-03-15 21:34:57.572933

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: agm007446438).

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 agm007446438
data_agm007446438
_cell_length_a     4.62340
_cell_length_b     4.62340
_cell_length_c     4.82248
_cell_angle_alpha  58.90061
_cell_angle_beta   58.90061
_cell_angle_gamma  61.81315
_cell_volume       72.55093
_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
  Li1 Li 0.24906 0.24906 0.26178 1.00000
  Li2 Li 0.75094 0.75094 0.73822 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75806 0.75806 0.13150 1.00000
  H2 H 0.71601 0.20923 0.28088 1.00000
  H3 H 0.24194 0.24194 0.86850 1.00000
  H4 H 0.20923 0.71601 0.28088 1.00000
  H5 H 0.28399 0.79077 0.71912 1.00000
  H6 H 0.79077 0.28399 0.71912 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
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