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Ni(H2Rh)2

Alexandria ALEX

Alex-ID: agm007052965 · Space group: P1 (#1)

Basic Information

Formula
Ni(H2Rh)2
Alex-ID
agm007052965
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
102.90
ų
Cell a
5.1893
Å
Cell b
4.8434
Å
Cell c
5.0811
Å
α angle
118.59
°
β angle
95.97
°
γ angle
106.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(H2Rh)2
Ni
2.00 · 14.3%
H
8.00 · 57.1%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0627
eV/atom
Formation energy
-0.0268
eV/atom
Corrected total energy
-67.2670
eV
Raw total energy
-67.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
8.4921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

H8Rh3 NiH Rh

Computed at

2024-03-26 04:39:21.274405

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: agm007052965).

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 agm007052965
data_agm007052965
_cell_length_a     5.18928
_cell_length_b     4.84335
_cell_length_c     5.08108
_cell_angle_alpha  118.58689
_cell_angle_beta   95.97403
_cell_angle_gamma  106.68114
_cell_volume       102.89853
_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 0.99978 0.26874 0.73695 1.00000
  Ni2 Ni 0.99587 0.91047 0.03860 1.00000
  H1 H 0.85180 0.52207 0.67288 1.00000
  H2 H 0.76018 0.09928 0.18426 1.00000
  H3 H 0.69556 0.91936 0.61774 1.00000
  H4 H 0.31114 0.60079 0.81997 1.00000
  H5 H 0.24488 0.38888 0.23641 1.00000
  H6 H 0.13599 0.99165 0.76709 1.00000
  H7 H 0.24381 0.94160 0.32677 1.00000
  H8 H 0.75932 0.53979 0.07082 1.00000
  Rh1 Rh 0.00399 0.58805 0.38412 1.00000
  Rh2 Rh 0.51042 0.08307 0.88870 1.00000
  Rh3 Rh 0.47170 0.39514 0.53755 1.00000
  Rh4 Rh 0.51555 0.75110 0.21816 1.00000
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