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Ni(H2Ir)3

Alexandria ALEX

Alex-ID: agm006541599 · Space group: P1 (#1)

Basic Information

Formula
Ni(H2Ir)3
Alex-ID
agm006541599
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
89.62
ų
Cell a
3.9638
Å
Cell b
4.6448
Å
Cell c
5.3683
Å
α angle
93.45
°
β angle
88.00
°
γ angle
65.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(H2Ir)3
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Ir
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-50.5257
eV
Raw total energy
-50.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2479_spg1

Decomposition

NiH4 Ir H2

Computed at

2024-02-28 15:22:08.706607

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: agm006541599).

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 agm006541599
data_agm006541599
_cell_length_a     3.96375
_cell_length_b     4.64478
_cell_length_c     5.36827
_cell_angle_alpha  93.45393
_cell_angle_beta   88.00407
_cell_angle_gamma  65.55881
_cell_volume       89.61920
_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 0.97078 0.04672 0.75699 1.00000
  H1 H 0.44130 0.98623 0.75071 1.00000
  H2 H 0.21958 0.00417 0.47007 1.00000
  H3 H 0.16281 0.53360 0.33083 1.00000
  H4 H 0.77000 0.43317 0.66735 1.00000
  H5 H 0.82089 0.87720 0.50002 1.00000
  H6 H 0.62311 0.25010 0.31005 1.00000
  Ir1 Ir 0.32829 0.28634 0.05535 1.00000
  Ir2 Ir 0.64862 0.66929 0.92962 1.00000
  Ir3 Ir 0.01460 0.91317 0.22900 1.00000
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