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NiH3Rh2

Alexandria ALEX

Alex-ID: agm003418199 · Space group: Immm (#71)

Basic Information

Formula
NiH3Rh2
Alex-ID
agm003418199
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.61
ų
Cell a
3.8671
Å
Cell b
5.6618
Å
Cell c
4.9036
Å
α angle
106.88
°
β angle
113.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH3Rh2
Ni
2.00 · 16.7%
H
6.00 · 50.0%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.0301
eV/atom
Corrected total energy
-60.7735
eV
Raw total energy
-60.7735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.3451
Total magnetisation
2.3763
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

H8Rh3 NiH Rh

Computed at

2022-02-13 07:50:30.567640

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: agm003418199).

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 agm003418199
data_agm003418199
_cell_length_a     3.86707
_cell_length_b     5.66182
_cell_length_c     4.90364
_cell_angle_alpha  106.88414
_cell_angle_beta   113.22275
_cell_angle_gamma  90.00000
_cell_volume       93.60781
_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 0.99999 0.75000 0.00000 1.00000
  Ni2 Ni 0.00001 0.25000 1.00000 1.00000
  H1 H 0.50005 0.25000 0.00000 1.00000
  H2 H 0.49995 0.75000 1.00000 1.00000
  H3 H 0.15517 0.07768 0.31032 1.00000
  H4 H 0.84485 0.42232 0.68968 1.00000
  H5 H 0.15515 0.57768 0.31032 1.00000
  H6 H 0.84483 0.92232 0.68968 1.00000
  Rh1 Rh 0.66312 0.58158 0.32623 1.00000
  Rh2 Rh 0.66312 0.08158 0.32623 1.00000
  Rh3 Rh 0.33688 0.91842 0.67377 1.00000
  Rh4 Rh 0.33688 0.41842 0.67377 1.00000
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