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InNi2H8Os

Alexandria ALEX

Alex-ID: agm007750195 · Space group: P-1 (#2)

Basic Information

Formula
InNi2H8Os
Alex-ID
agm007750195
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.27
ų
Cell a
4.1933
Å
Cell b
4.9743
Å
Cell c
5.2467
Å
α angle
106.39
°
β angle
92.02
°
γ angle
114.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi2H8Os
In
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2176
eV/atom
Formation energy
0.1296
eV/atom
Corrected total energy
-49.9293
eV
Raw total energy
-49.9293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_911_spg225

Decomposition

InH6Os NiH

Computed at

2025-05-28 05:25:40

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: agm007750195).

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 agm007750195
data_agm007750195
_cell_length_a     4.19327
_cell_length_b     4.97432
_cell_length_c     5.24668
_cell_angle_alpha  106.38650
_cell_angle_beta   92.01640
_cell_angle_gamma  114.27555
_cell_volume       94.26908
_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
  In1 In 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.34803 0.65683 0.13285 1.00000
  Ni2 Ni 0.65197 0.34317 0.86715 1.00000
  H1 H 0.49159 0.74164 0.43462 1.00000
  H2 H 0.75197 0.94521 0.26172 1.00000
  H3 H 0.50841 0.25836 0.56538 1.00000
  H4 H 0.20751 0.92008 0.24174 1.00000
  H5 H 0.79249 0.07992 0.75826 1.00000
  H6 H 0.42281 0.33194 0.13292 1.00000
  H7 H 0.57719 0.66806 0.86708 1.00000
  H8 H 0.24803 0.05479 0.73828 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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