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Nd3Ru5

Alexandria ALEX

Alex-ID: agm010189946 · Space group: P-62m (#189)

Basic Information

Formula
Nd3Ru5
Alex-ID
agm010189946
Elements
2
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
169.20
ų
Cell a
6.4899
Å
Cell b
6.4899
Å
Cell c
4.6386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Ru5
Nd
3.00 · 37.5%
Ru
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1708
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-60.6180
eV
Raw total energy
-60.6180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6610
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

A3B5_66_spg189

Decomposition

NdRu2 Nd7Ru3

Computed at

2024-06-24 11:49:33.681791

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: agm010189946).

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 agm010189946
data_agm010189946
_cell_length_a     6.48991
_cell_length_b     6.48991
_cell_length_c     4.63856
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.19647
_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 0.65439 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.65439 0.50000 1.00000
  Nd3 Nd 0.34561 0.34561 0.50000 1.00000
  Ru1 Ru 0.23761 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.23761 0.00000 1.00000
  Ru3 Ru 0.76239 0.76239 0.00000 1.00000
  Ru4 Ru 0.33333 0.66667 0.00000 1.00000
  Ru5 Ru 0.66667 0.33333 0.00000 1.00000
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