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Ni2H7I

Alexandria ALEX

Alex-ID: agm006200701 · Space group: P1 (#1)

Basic Information

Formula
Ni2H7I
Alex-ID
agm006200701
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
88.04
ų
Cell a
3.1457
Å
Cell b
9.5129
Å
Cell c
4.9942
Å
α angle
142.27
°
β angle
90.87
°
γ angle
98.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7I
I
1.00 · 10.0%
H
7.00 · 70.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
0.0558
eV/atom
Corrected total energy
-35.2382
eV
Raw total energy
-35.2382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1343
eV
DOS at Fermi level
1.9709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_551_spg2

Decomposition

H9I Ni(H3I)2 NiH

Computed at

2023-11-24 06:21:57

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: agm006200701).

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 agm006200701
data_agm006200701
_cell_length_a     3.14570
_cell_length_b     9.51286
_cell_length_c     4.99424
_cell_angle_alpha  142.26520
_cell_angle_beta   90.86863
_cell_angle_gamma  98.84514
_cell_volume       88.03544
_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
  I1 I 0.99749 0.35453 0.00673 1.00000
  H1 H 0.25187 0.86430 0.10933 1.00000
  H2 H 0.74210 0.83999 0.85654 1.00000
  H3 H 0.63873 0.57268 0.92327 1.00000
  H4 H 0.48502 0.14989 0.24621 1.00000
  H5 H 0.26220 0.86140 0.44170 1.00000
  H6 H 0.28529 0.14288 0.12922 1.00000
  H7 H 0.57190 0.55946 0.74618 1.00000
  Ni1 Ni 0.24452 0.84992 0.75634 1.00000
  Ni2 Ni 0.75327 0.86235 0.25264 1.00000
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