Navigation

HEAS Data Platform · Materials Science Database

Ni2H6Ir

Alexandria ALEX

Alex-ID: agm006580628 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Ni2H6Ir
Alex-ID
agm006580628
Elements
3
Sites
18
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
126.72
ų
Cell a
3.9595
Å
Cell b
4.6875
Å
Cell c
6.8275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H6Ir
Ni
4.00 · 22.2%
H
12.00 · 66.7%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0629
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-79.7351
eV
Raw total energy
-79.7351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8415
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1738_spg14

Decomposition

Ni3H4 NiH4 Ir

Computed at

2024-02-28 14:39:14.728178

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: agm006580628).

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 agm006580628
data_agm006580628
_cell_length_a     3.95952
_cell_length_b     4.68753
_cell_length_c     6.82752
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.72125
_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 0.50000 0.00000 0.69086 1.00000
  Ni2 Ni 0.00000 0.50000 0.80914 1.00000
  Ni3 Ni 0.00000 0.50000 0.19086 1.00000
  Ni4 Ni 0.50000 0.00000 0.30914 1.00000
  H1 H 0.24945 0.19696 0.16365 1.00000
  H2 H 0.24945 0.19696 0.83635 1.00000
  H3 H 0.28393 0.16947 0.50000 1.00000
  H4 H 0.78393 0.33053 0.00000 1.00000
  H5 H 0.74945 0.30304 0.66365 1.00000
  H6 H 0.74945 0.30304 0.33635 1.00000
  H7 H 0.75055 0.80304 0.83635 1.00000
  H8 H 0.75055 0.80304 0.16365 1.00000
  H9 H 0.71607 0.83053 0.50000 1.00000
  H10 H 0.21607 0.66947 0.00000 1.00000
  H11 H 0.25055 0.69696 0.33635 1.00000
  H12 H 0.25055 0.69696 0.66365 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link