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InNi2H7Os2

Alexandria ALEX

Alex-ID: agm006441663 · Space group: Imm2 (#44)

Basic Information

Formula
InNi2H7Os2
Alex-ID
agm006441663
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
98.11
ų
Cell a
7.7521
Å
Cell b
7.7521
Å
Cell c
7.7521
Å
α angle
152.84
°
β angle
152.48
°
γ angle
39.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InNi2H7Os2
In
1.00 · 8.3%
Ni
2.00 · 16.7%
H
7.00 · 58.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2542
eV/atom
Formation energy
0.1707
eV/atom
Corrected total energy
-57.4271
eV
Raw total energy
-57.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.3267
Total magnetisation
1.5989
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

InH6Os NiH InNi3H Os

Computed at

2024-02-29 05:06:40.335644

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: agm006441663).

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 agm006441663
data_agm006441663
_cell_length_a     7.75207
_cell_length_b     7.75207
_cell_length_c     7.75207
_cell_angle_alpha  152.83509
_cell_angle_beta   152.47773
_cell_angle_gamma  39.05628
_cell_volume       98.10994
_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 0.95709 0.00000 0.95709 1.00000
  Ni1 Ni 0.28701 0.75053 0.53649 1.00000
  Ni2 Ni 0.78596 0.24947 0.53649 1.00000
  H1 H 0.15469 0.63024 0.52445 1.00000
  H2 H 0.30070 0.26500 0.03570 1.00000
  H3 H 0.34757 0.87049 0.47708 1.00000
  H4 H 0.89420 0.36976 0.52445 1.00000
  H5 H 0.77070 0.73500 0.03570 1.00000
  H6 H 0.60659 0.12951 0.47708 1.00000
  H7 H 0.33142 0.50000 0.83142 1.00000
  Os1 Os 0.64030 0.60842 0.03188 1.00000
  Os2 Os 0.42345 0.39158 0.03188 1.00000
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