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NdUNb2(Ni8Rh3)2

Alexandria ALEX

Alex-ID: agm010489174 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
NdUNb2(Ni8Rh3)2
Alex-ID
agm010489174
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
349.80
ų
Cell a
6.5015
Å
Cell b
6.5015
Å
Cell c
12.0666
Å
α angle
87.44
°
β angle
87.44
°
γ angle
43.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdUNb2(Ni8Rh3)2
Nd
1.00 · 3.8%
U
1.00 · 3.8%
Nb
2.00 · 7.7%
Ni
16.00 · 61.5%
Rh
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.2102
eV/atom
Corrected total energy
-178.3164
eV
Raw total energy
-178.3164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
36.1357
Total magnetisation
3.5862
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

NdNi5 NbNi4Rh NbRh3 URh3 Ni

Computed at

2024-05-30 13:02:53.239995

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: agm010489174).

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 agm010489174
data_agm010489174
_cell_length_a     6.50149
_cell_length_b     6.50149
_cell_length_c     12.06658
_cell_angle_alpha  87.44345
_cell_angle_beta   87.44345
_cell_angle_gamma  43.36165
_cell_volume       349.79518
_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 0.49579 0.49579 0.49583 1.00000
  U1 U 0.99426 0.99426 0.99443 1.00000
  Nb1 Nb 0.68147 0.68147 0.68812 1.00000
  Nb2 Nb 0.19181 0.19181 0.18545 1.00000
  Ni1 Ni 0.58646 0.58646 0.91089 1.00000
  Ni2 Ni 0.10779 0.10779 0.39578 1.00000
  Ni3 Ni 0.89209 0.89209 0.60393 1.00000
  Ni4 Ni 0.41355 0.41355 0.08985 1.00000
  Ni5 Ni 0.10929 0.10929 0.61287 1.00000
  Ni6 Ni 0.61701 0.61701 0.11372 1.00000
  Ni7 Ni 0.38242 0.38242 0.88549 1.00000
  Ni8 Ni 0.89064 0.89064 0.38717 1.00000
  Ni9 Ni 0.73925 0.24888 0.74491 1.00000
  Ni10 Ni 0.25567 0.76030 0.24896 1.00000
  Ni11 Ni 0.24888 0.73925 0.74491 1.00000
  Ni12 Ni 0.76030 0.25567 0.24896 1.00000
  Ni13 Ni 0.50004 0.99331 0.50092 1.00000
  Ni14 Ni 0.00064 0.49406 0.00100 1.00000
  Ni15 Ni 0.99331 0.50004 0.50092 1.00000
  Ni16 Ni 0.49406 0.00064 0.00100 1.00000
  Rh1 Rh 0.31526 0.31526 0.67785 1.00000
  Rh2 Rh 0.84854 0.84854 0.15670 1.00000
  Rh3 Rh 0.15094 0.15094 0.84379 1.00000
  Rh4 Rh 0.68350 0.68350 0.32094 1.00000
  Rh5 Rh 0.81865 0.81865 0.82448 1.00000
  Rh6 Rh 0.32838 0.32838 0.32113 1.00000
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