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Ni2H7Rh

Alexandria ALEX

Alex-ID: agm006200716 · Space group: P1 (#1)

Basic Information

Formula
Ni2H7Rh
Alex-ID
agm006200716
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.77
ų
Cell a
4.4545
Å
Cell b
4.7045
Å
Cell c
5.3167
Å
α angle
130.33
°
β angle
53.03
°
γ angle
114.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7Rh
H
7.00 · 70.0%
Rh
1.00 · 10.0%
Ni
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-0.0196
eV/atom
Corrected total energy
-41.7938
eV
Raw total energy
-41.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1033
eV
DOS at Fermi level
2.0599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_867_spg12

Decomposition

Ni3H4 NiH4 H8Rh3

Computed at

2023-11-24 10:26:59

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: agm006200716).

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 agm006200716
data_agm006200716
_cell_length_a     4.45445
_cell_length_b     4.70452
_cell_length_c     5.31670
_cell_angle_alpha  130.33483
_cell_angle_beta   53.02551
_cell_angle_gamma  114.78883
_cell_volume       67.76899
_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
  H1 H 0.19245 0.90760 0.25425 1.00000
  H2 H 0.72934 0.73129 0.63973 1.00000
  H3 H 0.39025 0.35519 0.88187 1.00000
  H4 H 0.92705 0.17418 0.19831 1.00000
  H5 H 0.55796 0.79943 0.40545 1.00000
  H6 H 0.51236 0.21521 0.19684 1.00000
  H7 H 0.03396 0.60215 0.81634 1.00000
  Rh1 Rh 0.91011 0.50558 0.15830 1.00000
  Ni1 Ni 0.34402 0.98449 0.88703 1.00000
  Ni2 Ni 0.63491 0.78226 0.03005 1.00000
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