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Ni4MoRh

Alexandria ALEX

Alex-ID: agm005752663 · Space group: C2/m (#12)

Basic Information

Formula
Ni4MoRh
Alex-ID
agm005752663
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
73.38
ų
Cell a
4.4650
Å
Cell b
4.4654
Å
Cell c
4.4765
Å
α angle
80.52
°
β angle
80.51
°
γ angle
119.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4MoRh
Ni
4.00 · 66.7%
Mo
1.00 · 16.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.0353
eV/atom
Corrected total energy
-41.5299
eV
Raw total energy
-41.5299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
8.9245
Total magnetisation
0.5902
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

NiMoRh2 Ni4Mo Ni

Computed at

2023-07-30 19:15:45.080492

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: agm005752663).

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 agm005752663
data_agm005752663
_cell_length_a     4.46505
_cell_length_b     4.46543
_cell_length_c     4.47651
_cell_angle_alpha  80.51564
_cell_angle_beta   80.51172
_cell_angle_gamma  119.52922
_cell_volume       73.38308
_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 0.33063 0.17008 0.50136 1.00000
  Ni2 Ni 0.66566 0.83525 0.50126 1.00000
  Ni3 Ni 0.83006 0.67073 0.00136 1.00000
  Ni4 Ni 0.16620 0.33472 0.00125 1.00000
  Mo1 Mo 0.49813 0.00278 0.00129 1.00000
  Rh1 Rh 0.99814 0.50272 0.50128 1.00000
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