Navigation

HEAS Data Platform · Materials Science Database

Ni6MoRh2

Alexandria ALEX

Alex-ID: agm005674715 · Space group: C2/c (#15)

Basic Information

Formula
Ni6MoRh2
Alex-ID
agm005674715
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
221.44
ų
Cell a
4.8651
Å
Cell b
10.6472
Å
Cell c
4.8657
Å
α angle
71.16
°
β angle
94.02
°
γ angle
71.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6MoRh2
Ni
12.00 · 66.7%
Mo
2.00 · 11.1%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1621
eV/atom
Formation energy
0.0683
eV/atom
Corrected total energy
-119.2454
eV
Raw total energy
-119.2454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
29.2457
Total magnetisation
1.4937
μB

Additional Information

Prototype ID

AB2C6_2971_spg15

Decomposition

NiMoRh2 Ni

Computed at

2023-07-12 23:28:05.399271

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: agm005674715).

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 agm005674715
data_agm005674715
_cell_length_a     4.86511
_cell_length_b     10.64720
_cell_length_c     4.86575
_cell_angle_alpha  71.15899
_cell_angle_beta   94.02188
_cell_angle_gamma  71.16197
_cell_volume       221.44079
_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 0.10099 0.50583 0.28675 1.00000
  Ni2 Ni 0.71336 0.99431 0.89914 1.00000
  Ni3 Ni 0.89901 0.49417 0.71325 1.00000
  Ni4 Ni 0.28664 0.00569 0.10086 1.00000
  Ni5 Ni 0.03311 0.09444 0.57950 1.00000
  Ni6 Ni 0.42060 0.40554 0.96688 1.00000
  Ni7 Ni 0.96689 0.90556 0.42050 1.00000
  Ni8 Ni 0.57940 0.59446 0.03312 1.00000
  Ni9 Ni 0.18539 0.82318 0.99138 1.00000
  Ni10 Ni 0.00845 0.67667 0.81449 1.00000
  Ni11 Ni 0.81461 0.17682 0.00862 1.00000
  Ni12 Ni 0.99155 0.32333 0.18551 1.00000
  Mo1 Mo 0.74494 0.74997 0.25515 1.00000
  Mo2 Mo 0.25506 0.25003 0.74485 1.00000
  Rh1 Rh 0.36320 0.63598 0.49213 1.00000
  Rh2 Rh 0.50799 0.86417 0.63688 1.00000
  Rh3 Rh 0.63680 0.36401 0.50787 1.00000
  Rh4 Rh 0.49201 0.13583 0.36312 1.00000
Get direct link