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Nd6Ni2Rh

Alexandria ALEX

Alex-ID: agm005803526 · Space group: Immm (#71)

Basic Information

Formula
Nd6Ni2Rh
Alex-ID
agm005803526
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.70
ų
Cell a
8.5063
Å
Cell b
8.5063
Å
Cell c
8.5063
Å
α angle
109.39
°
β angle
108.63
°
γ angle
110.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ni2Rh
Nd
12.00 · 66.7%
Ni
4.00 · 22.2%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.2850
eV/atom
Corrected total energy
-100.2362
eV
Raw total energy
-100.2362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.4145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Nd3Rh NdNi Nd3Ni

Computed at

2023-07-08 22:13:31.052521

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: agm005803526).

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 agm005803526
data_agm005803526
_cell_length_a     8.50634
_cell_length_b     8.50634
_cell_length_c     8.50634
_cell_angle_alpha  109.38885
_cell_angle_beta   108.63404
_cell_angle_gamma  110.39561
_cell_volume       473.69991
_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
  Nd1 Nd 0.56380 0.73551 0.82829 1.00000
  Nd2 Nd 0.43620 0.26449 0.17171 1.00000
  Nd3 Nd 0.09278 0.26449 0.82829 1.00000
  Nd4 Nd 0.90722 0.73551 0.17171 1.00000
  Nd5 Nd 0.82029 0.74085 0.56114 1.00000
  Nd6 Nd 0.17971 0.25916 0.43887 1.00000
  Nd7 Nd 0.17971 0.74084 0.92055 1.00000
  Nd8 Nd 0.82029 0.25916 0.07945 1.00000
  Nd9 Nd 0.68408 0.35313 0.66905 1.00000
  Nd10 Nd 0.31592 0.64687 0.33095 1.00000
  Nd11 Nd 0.31592 0.98497 0.66905 1.00000
  Nd12 Nd 0.68408 0.01503 0.33095 1.00000
  Ni1 Ni 0.50000 0.38236 0.88236 1.00000
  Ni2 Ni 0.50000 0.61764 0.11764 1.00000
  Ni3 Ni 0.67945 1.00000 0.67945 1.00000
  Ni4 Ni 0.32055 0.00000 0.32055 1.00000
  Rh1 Rh 0.00000 0.50000 0.50001 1.00000
  Rh2 Rh 1.00000 0.00000 1.00000 1.00000
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