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Ni4Mo2Rh

Alexandria ALEX

Alex-ID: agm003445697 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Mo2Rh
Alex-ID
agm003445697
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.34
ų
Cell a
6.2040
Å
Cell b
6.2040
Å
Cell c
4.9520
Å
α angle
128.03
°
β angle
128.03
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Mo2Rh
Ni
4.00 · 57.1%
Mo
2.00 · 28.6%
Rh
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3513
eV/atom
Formation energy
0.2257
eV/atom
Corrected total energy
-50.5690
eV
Raw total energy
-50.5690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6375
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Ni3Mo MoRh2 Ni2Mo

Computed at

2022-05-02 13:10:51.926794

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: agm003445697).

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 agm003445697
data_agm003445697
_cell_length_a     6.20405
_cell_length_b     6.20401
_cell_length_c     4.95202
_cell_angle_alpha  128.02948
_cell_angle_beta   128.02739
_cell_angle_gamma  90.08455
_cell_volume       93.34430
_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 0.69156 0.30846 0.00001 1.00000
  Ni2 Ni 0.30850 0.69154 0.00005 1.00000
  Ni3 Ni 0.31478 0.31477 0.01232 1.00000
  Ni4 Ni 0.68521 0.68521 0.98766 1.00000
  Mo1 Mo 0.75679 0.24325 0.50002 1.00000
  Mo2 Mo 0.24318 0.75682 0.50002 1.00000
  Rh1 Rh 0.99998 0.99994 0.99992 1.00000
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