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Ni3Rh4

Alexandria ALEX

Alex-ID: agm005487501 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni3Rh4
Alex-ID
agm005487501
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
91.51
ų
Cell a
9.4886
Å
Cell b
9.4886
Å
Cell c
9.4886
Å
α angle
160.89
°
β angle
160.89
°
γ angle
27.15
°

Composition

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

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-45.6216
eV
Raw total energy
-45.6216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.6281
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

A3B4_106_spg139

Decomposition

Rh Ni

Computed at

2023-03-18 01:13:48.598312

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: agm005487501).

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 agm005487501
data_agm005487501
_cell_length_a     9.48857
_cell_length_b     9.48857
_cell_length_c     9.48857
_cell_angle_alpha  160.89109
_cell_angle_beta   160.89109
_cell_angle_gamma  27.15238
_cell_volume       91.51499
_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 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.71683 0.71683 0.00000 1.00000
  Ni3 Ni 0.28317 0.28317 0.00000 1.00000
  Rh1 Rh 0.85274 0.85274 0.00000 1.00000
  Rh2 Rh 0.57058 0.57058 0.00000 1.00000
  Rh3 Rh 0.42942 0.42942 0.00000 1.00000
  Rh4 Rh 0.14726 0.14726 0.00000 1.00000
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