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Nd5Ru4

Alexandria ALEX

Alex-ID: agm003291998 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Ru4
Alex-ID
agm003291998
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.56
ų
Cell a
4.4228
Å
Cell b
5.8642
Å
Cell c
9.8056
Å
α angle
74.29
°
β angle
76.97
°
γ angle
67.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Ru4
Nd
5.00 · 55.6%
Ru
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-0.1202
eV/atom
Corrected total energy
-62.0470
eV
Raw total energy
-62.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_84_spg12

Decomposition

NdRu2 Nd7Ru3

Computed at

2022-01-17 01:45:08.943966

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: agm003291998).

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 agm003291998
data_agm003291998
_cell_length_a     4.42276
_cell_length_b     5.86416
_cell_length_c     9.80557
_cell_angle_alpha  74.29451
_cell_angle_beta   76.96638
_cell_angle_gamma  67.84578
_cell_volume       224.56179
_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 0.11173 0.17052 0.60601 1.00000
  Nd2 Nd 0.88827 0.82948 0.39399 1.00000
  Nd3 Nd 0.75815 0.65747 0.82622 1.00000
  Nd4 Nd 0.24185 0.34253 0.17378 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.45374 0.24933 0.84320 1.00000
  Ru2 Ru 0.54626 0.75067 0.15680 1.00000
  Ru3 Ru 0.40815 0.56965 0.61406 1.00000
  Ru4 Ru 0.59185 0.43035 0.38594 1.00000
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