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Ni4Rh3

Alexandria ALEX

Alex-ID: agm005533740 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Rh3
Alex-ID
agm005533740
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
87.57
ų
Cell a
4.4922
Å
Cell b
6.8948
Å
Cell c
4.4919
Å
α angle
122.32
°
β angle
131.72
°
γ angle
71.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Rh3
Ni
4.00 · 57.1%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
0.0432
eV/atom
Corrected total energy
-44.8872
eV
Raw total energy
-44.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.4004
Total magnetisation
4.0889
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

Rh Ni

Computed at

2023-05-27 20:49:30.930089

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: agm005533740).

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 agm005533740
data_agm005533740
_cell_length_a     4.49218
_cell_length_b     6.89485
_cell_length_c     4.49192
_cell_angle_alpha  122.32206
_cell_angle_beta   131.72499
_cell_angle_gamma  71.61155
_cell_volume       87.56843
_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 0.85545 0.57323 0.71801 1.00000
  Ni2 Ni 0.14455 0.42677 0.28199 1.00000
  Ni3 Ni 0.71514 0.14672 0.43158 1.00000
  Ni4 Ni 0.28486 0.85328 0.56842 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.57443 0.71056 0.13600 1.00000
  Rh3 Rh 0.42557 0.28944 0.86400 1.00000
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