Navigation

HEAS Data Platform · Materials Science Database

Ni3Rh4

Alexandria ALEX

Alex-ID: agm005533985 · Space group: Cm (#8)

Basic Information

Formula
Ni3Rh4
Alex-ID
agm005533985
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.84
ų
Cell a
3.7168
Å
Cell b
4.5868
Å
Cell c
5.8845
Å
α angle
97.22
°
β angle
90.00
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Rh4
Ni
3.00 · 42.9%
Rh
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
0.0414
eV/atom
Corrected total energy
-46.4679
eV
Raw total energy
-46.4679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.7241
Total magnetisation
3.1536
μB

Additional Information

Prototype ID

A3B4_19_spg8

Decomposition

Rh Ni

Computed at

2023-05-27 20:41:12.810365

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: agm005533985).

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 agm005533985
data_agm005533985
_cell_length_a     3.71676
_cell_length_b     4.58675
_cell_length_c     5.88450
_cell_angle_alpha  97.22231
_cell_angle_beta   90.00000
_cell_angle_gamma  113.90132
_cell_volume       90.84414
_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 0.99893 0.99786 0.99704 1.00000
  Ni2 Ni 0.28669 0.57339 0.85245 1.00000
  Ni3 Ni 0.85891 0.71783 0.58074 1.00000
  Rh1 Rh 0.57020 0.14039 0.72018 1.00000
  Rh2 Rh 0.14439 0.28879 0.43005 1.00000
  Rh3 Rh 0.42777 0.85554 0.28199 1.00000
  Rh4 Rh 0.71612 0.43223 0.13754 1.00000
Get direct link