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Ni2H8OsSe

Alexandria ALEX

Alex-ID: agm007262125 · Space group: P1 (#1)

Basic Information

Formula
Ni2H8OsSe
Alex-ID
agm007262125
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
106.17
ų
Cell a
4.5832
Å
Cell b
4.5008
Å
Cell c
6.4474
Å
α angle
69.57
°
β angle
72.51
°
γ angle
59.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H8OsSe
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
0.0426
eV/atom
Corrected total energy
-51.6949
eV
Raw total energy
-51.6949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
5.2062
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1580_spg2

Decomposition

H3Se NiH4 NiHSe Os

Computed at

2024-03-26 10:25:01.841581

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: agm007262125).

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 agm007262125
data_agm007262125
_cell_length_a     4.58317
_cell_length_b     4.50078
_cell_length_c     6.44743
_cell_angle_alpha  69.56561
_cell_angle_beta   72.51205
_cell_angle_gamma  59.54329
_cell_volume       106.16667
_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 0.39375 0.40581 0.99792 1.00000
  Ni2 Ni 0.74532 0.76936 0.92338 1.00000
  H1 H 0.10986 0.82466 0.87816 1.00000
  H2 H 0.35775 0.14075 0.88518 1.00000
  H3 H 0.79676 0.39089 0.88139 1.00000
  H4 H 0.84265 0.42518 0.18227 1.00000
  H5 H 0.68091 0.97317 0.12585 1.00000
  H6 H 0.27580 0.60744 0.21515 1.00000
  H7 H 0.24129 0.01600 0.28152 1.00000
  H8 H 0.81734 0.51687 0.51236 1.00000
  Os1 Os 0.03240 0.03931 0.10563 1.00000
  Se1 Se 0.70619 0.89054 0.51120 1.00000
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