Navigation

HEAS Data Platform · Materials Science Database

Ni3(MoRh)2

Alexandria ALEX

Alex-ID: agm003306384 · Space group: C2/m (#12)

Basic Information

Formula
Ni3(MoRh)2
Alex-ID
agm003306384
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.22
ų
Cell a
3.7369
Å
Cell b
4.6250
Å
Cell c
5.9537
Å
α angle
97.29
°
β angle
90.00
°
γ angle
113.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3(MoRh)2
Ni
3.00 · 42.9%
Mo
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-53.9807
eV
Raw total energy
-53.9807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.3978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Ni3Mo MoRh2

Computed at

2022-02-03 19:22:20.354115

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: agm003306384).

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 agm003306384
data_agm003306384
_cell_length_a     3.73693
_cell_length_b     4.62504
_cell_length_c     5.95368
_cell_angle_alpha  97.28683
_cell_angle_beta   90.00000
_cell_angle_gamma  113.82775
_cell_volume       93.22010
_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 0.28838 0.57676 0.86347 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.71162 0.42324 0.13653 1.00000
  Mo1 Mo 0.14496 0.28991 0.40885 1.00000
  Mo2 Mo 0.85504 0.71009 0.59115 1.00000
  Rh1 Rh 0.57131 0.14263 0.72424 1.00000
  Rh2 Rh 0.42869 0.85737 0.27576 1.00000
Get direct link