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Ni3RuRh

Alexandria ALEX

Alex-ID: agm005758251 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ni3RuRh
Alex-ID
agm005758251
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
258.53
ų
Cell a
6.1971
Å
Cell b
5.0347
Å
Cell c
8.3644
Å
α angle
97.85
°
β angle
89.98
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3RuRh
Ni
12.00 · 60.0%
Ru
4.00 · 20.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2794
eV/atom
Formation energy
0.2759
eV/atom
Corrected total energy
-130.3984
eV
Raw total energy
-130.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
34.8754
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC3_8484_spg14

Decomposition

RuRh Ni

Computed at

2023-07-05 00:14:42.458020

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: agm005758251).

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 agm005758251
data_agm005758251
_cell_length_a     6.19713
_cell_length_b     5.03471
_cell_length_c     8.36437
_cell_angle_alpha  97.84762
_cell_angle_beta   89.98064
_cell_angle_gamma  90.02386
_cell_volume       258.53047
_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 0.96165 0.83537 0.59421 1.00000
  Ni2 Ni 0.03835 0.16463 0.40579 1.00000
  Ni3 Ni 0.46159 0.16453 0.90573 1.00000
  Ni4 Ni 0.53841 0.83547 0.09427 1.00000
  Ni5 Ni 0.28666 0.78487 0.31759 1.00000
  Ni6 Ni 0.71334 0.21513 0.68241 1.00000
  Ni7 Ni 0.78710 0.21532 0.18251 1.00000
  Ni8 Ni 0.21290 0.78468 0.81749 1.00000
  Ni9 Ni 0.90943 0.69717 0.24055 1.00000
  Ni10 Ni 0.09057 0.30283 0.75945 1.00000
  Ni11 Ni 0.40987 0.30343 0.25915 1.00000
  Ni12 Ni 0.59013 0.69657 0.74085 1.00000
  Ru1 Ru 0.64440 0.97428 0.39816 1.00000
  Ru2 Ru 0.35560 0.02572 0.60184 1.00000
  Ru3 Ru 0.14461 0.02593 0.10180 1.00000
  Ru4 Ru 0.85539 0.97407 0.89820 1.00000
  Rh1 Rh 0.29354 0.51019 0.54361 1.00000
  Rh2 Rh 0.70646 0.48981 0.45639 1.00000
  Rh3 Rh 0.79352 0.48955 0.95635 1.00000
  Rh4 Rh 0.20648 0.51045 0.04365 1.00000
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