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Ni2H4Rh3

Alexandria ALEX

Alex-ID: agm006367602 · Space group: C2/m (#12)

Basic Information

Formula
Ni2H4Rh3
Alex-ID
agm006367602
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.50
ų
Cell a
6.4428
Å
Cell b
6.4428
Å
Cell c
4.8769
Å
α angle
67.85
°
β angle
67.85
°
γ angle
24.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H4Rh3
Ni
2.00 · 22.2%
H
4.00 · 44.4%
Rh
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.0447
eV/atom
Corrected total energy
-46.1788
eV
Raw total energy
-46.1788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
9.1697
Total magnetisation
1.9176
μB

Additional Information

Prototype ID

A2B3C4_33_spg2

Decomposition

H8Rh3 NiH Rh

Computed at

2024-02-24 12:46:57

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: agm006367602).

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 agm006367602
data_agm006367602
_cell_length_a     6.44276
_cell_length_b     6.44276
_cell_length_c     4.87690
_cell_angle_alpha  67.84951
_cell_angle_beta   67.84951
_cell_angle_gamma  24.85868
_cell_volume       78.50174
_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 0.70403 0.70403 0.23504 1.00000
  Ni2 Ni 0.29597 0.29597 0.76496 1.00000
  H1 H 0.56187 0.56187 0.23275 1.00000
  H2 H 0.43813 0.43813 0.76725 1.00000
  H3 H 0.85485 0.85485 0.44513 1.00000
  H4 H 0.14515 0.14515 0.55487 1.00000
  Rh1 Rh 0.38478 0.38478 0.17435 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.61522 0.61522 0.82565 1.00000
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