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Ni4H3Rh

Alexandria ALEX

Alex-ID: agm006100249 · Space group: Cc (#9)

Basic Information

Formula
Ni4H3Rh
Alex-ID
agm006100249
Elements
3
Sites
16
Space group
Cc (#9)
Crystal system
monoclinic
Volume
129.39
ų
Cell a
4.5502
Å
Cell b
5.0890
Å
Cell c
6.7509
Å
α angle
109.83
°
β angle
90.00
°
γ angle
116.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4H3Rh
Ni
8.00 · 50.0%
H
6.00 · 37.5%
Rh
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.0354
eV/atom
Corrected total energy
-80.9786
eV
Raw total energy
-80.9786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
18.8562
Total magnetisation
3.0145
μB

Additional Information

Prototype ID

AB3C4_81_spg9

Decomposition

Ni NiH Rh

Computed at

2023-07-10 08:36:10.104250

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: agm006100249).

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 agm006100249
data_agm006100249
_cell_length_a     4.55020
_cell_length_b     5.08905
_cell_length_c     6.75095
_cell_angle_alpha  109.82661
_cell_angle_beta   90.00000
_cell_angle_gamma  116.55506
_cell_volume       129.39225
_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 0.26237 0.20057 0.93910 1.00000
  Ni2 Ni 0.93820 0.20057 0.43910 1.00000
  Ni3 Ni 0.52469 0.39606 0.63803 1.00000
  Ni4 Ni 0.87137 0.39606 0.13803 1.00000
  Ni5 Ni 0.12788 0.59595 0.83443 1.00000
  Ni6 Ni 0.46807 0.59595 0.33443 1.00000
  Ni7 Ni 0.06443 0.79661 0.53535 1.00000
  Ni8 Ni 0.73218 0.79661 0.03535 1.00000
  H1 H 0.68443 0.39363 0.89426 1.00000
  H2 H 0.70919 0.39363 0.39426 1.00000
  H3 H 0.28774 0.58364 0.58362 1.00000
  H4 H 0.29590 0.58364 0.08362 1.00000
  H5 H 0.91693 0.81198 0.78828 1.00000
  H6 H 0.89506 0.81198 0.28828 1.00000
  Rh1 Rh 0.66274 0.00131 0.73676 1.00000
  Rh2 Rh 0.33857 0.00131 0.23676 1.00000
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