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Ni(H4Rh3)2

Alexandria ALEX

Alex-ID: agm007349910 · Space group: C2/m (#12)

Basic Information

Formula
Ni(H4Rh3)2
Alex-ID
agm007349910
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.74
ų
Cell a
8.1003
Å
Cell b
8.1003
Å
Cell c
5.2489
Å
α angle
93.34
°
β angle
93.34
°
γ angle
21.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(H4Rh3)2
Ni
1.00 · 6.7%
H
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
0.0641
eV/atom
Corrected total energy
-74.8493
eV
Raw total energy
-74.8493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0516
eV
DOS at Fermi level
10.3466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_530_spg12

Decomposition

H8Rh3 NiH Rh

Computed at

2024-03-16 05:41:51.616627

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: agm007349910).

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 agm007349910
data_agm007349910
_cell_length_a     8.10030
_cell_length_b     8.10030
_cell_length_c     5.24890
_cell_angle_alpha  93.33646
_cell_angle_beta   93.33646
_cell_angle_gamma  21.45297
_cell_volume       125.74097
_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 0.50000 0.00000 1.00000
  H1 H 0.56930 0.56930 0.72430 1.00000
  H2 H 0.59880 0.59880 0.23989 1.00000
  H3 H 0.70769 0.70769 0.08715 1.00000
  H4 H 0.43070 0.43070 0.27570 1.00000
  H5 H 0.40120 0.40120 0.76011 1.00000
  H6 H 0.29231 0.29231 0.91285 1.00000
  H7 H 0.17481 0.17481 0.53763 1.00000
  H8 H 0.82519 0.82519 0.46237 1.00000
  Rh1 Rh 0.76074 0.76074 0.74640 1.00000
  Rh2 Rh 0.88378 0.88378 0.16101 1.00000
  Rh3 Rh 0.93460 0.93460 0.65780 1.00000
  Rh4 Rh 0.23926 0.23926 0.25360 1.00000
  Rh5 Rh 0.11622 0.11622 0.83899 1.00000
  Rh6 Rh 0.06540 0.06540 0.34220 1.00000
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