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NbNi(H4Rh)2

Alexandria ALEX

Alex-ID: agm007466085 · Space group: P1 (#1)

Basic Information

Formula
NbNi(H4Rh)2
Alex-ID
agm007466085
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
92.85
ų
Cell a
4.4912
Å
Cell b
5.2944
Å
Cell c
5.0399
Å
α angle
67.57
°
β angle
62.78
°
γ angle
63.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbNi(H4Rh)2
Nb
1.00 · 8.3%
Ni
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-57.1847
eV
Raw total energy
-57.1847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1293_spg12

Decomposition

NiH4 NbHRh3 NbH2 H2

Computed at

2024-03-16 05:14:02.626416

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: agm007466085).

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 agm007466085
data_agm007466085
_cell_length_a     4.49118
_cell_length_b     5.29441
_cell_length_c     5.03989
_cell_angle_alpha  67.56653
_cell_angle_beta   62.77593
_cell_angle_gamma  63.32503
_cell_volume       92.85049
_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
  Nb1 Nb 0.95788 0.51944 0.53471 1.00000
  Ni1 Ni 0.99432 0.00188 0.99251 1.00000
  H1 H 0.46558 0.31562 0.24872 1.00000
  H2 H 0.94152 0.33474 0.26719 1.00000
  H3 H 0.39913 0.55387 0.55466 1.00000
  H4 H 0.38173 0.71358 0.84995 1.00000
  H5 H 0.27280 0.17149 0.73663 1.00000
  H6 H 0.69066 0.85619 0.25465 1.00000
  H7 H 0.81775 0.16300 0.72095 1.00000
  H8 H 0.13761 0.86847 0.28072 1.00000
  Rh1 Rh 0.34258 0.35903 0.93867 1.00000
  Rh2 Rh 0.59847 0.64267 0.12063 1.00000
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