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Nd8Ru2Rh

Alexandria ALEX

Alex-ID: agm006014362 · Space group: Cm (#8)

Basic Information

Formula
Nd8Ru2Rh
Alex-ID
agm006014362
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
322.04
ų
Cell a
6.3096
Å
Cell b
7.7275
Å
Cell c
7.7275
Å
α angle
114.04
°
β angle
101.06
°
γ angle
101.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ru2Rh
Nd
8.00 · 72.7%
Ru
2.00 · 18.2%
Rh
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1143
eV/atom
Formation energy
-0.1746
eV/atom
Corrected total energy
-66.0024
eV
Raw total energy
-66.0024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9462
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_1400_spg5

Decomposition

Nd3Rh Nd5Ru2

Computed at

2023-09-29 21:08:30

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: agm006014362).

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 agm006014362
data_agm006014362
_cell_length_a     6.30962
_cell_length_b     7.72755
_cell_length_c     7.72755
_cell_angle_alpha  114.03503
_cell_angle_beta   101.05853
_cell_angle_gamma  101.05854
_cell_volume       322.04282
_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 0.58379 0.34706 0.08415 1.00000
  Nd2 Nd 0.58379 0.08415 0.34706 1.00000
  Nd3 Nd 0.17886 0.36058 0.36058 1.00000
  Nd4 Nd 0.98870 0.20876 0.78942 1.00000
  Nd5 Nd 0.98870 0.78942 0.20876 1.00000
  Nd6 Nd 0.80078 0.64593 0.64593 1.00000
  Nd7 Nd 0.38085 0.92093 0.65916 1.00000
  Nd8 Nd 0.38085 0.65916 0.92093 1.00000
  Ru1 Ru 0.48770 0.69815 0.31525 1.00000
  Ru2 Ru 0.48770 0.31525 0.69815 1.00000
  Rh1 Rh 0.13796 0.00454 0.00454 1.00000
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