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Nd6Ru2Pt

Alexandria ALEX

Alex-ID: agm003504792 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Ru2Pt
Alex-ID
agm003504792
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.87
ų
Cell a
4.5332
Å
Cell b
6.6990
Å
Cell c
9.9609
Å
α angle
70.36
°
β angle
76.85
°
γ angle
70.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ru2Pt
Nd
6.00 · 66.7%
Ru
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-56.2351
eV
Raw total energy
-56.2351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
9.3264
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_1027_spg12

Decomposition

Nd5Pt3 Nd7Ru3 NdPt

Computed at

2022-03-10 16:53:25.483745

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: agm003504792).

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 agm003504792
data_agm003504792
_cell_length_a     4.53319
_cell_length_b     6.69899
_cell_length_c     9.96091
_cell_angle_alpha  70.36323
_cell_angle_beta   76.84718
_cell_angle_gamma  70.22368
_cell_volume       265.87452
_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 0.65249 0.82004 0.87497 1.00000
  Nd2 Nd 0.34751 0.17996 0.12503 1.00000
  Nd3 Nd 0.05382 0.70072 0.19164 1.00000
  Nd4 Nd 0.34080 0.74153 0.57687 1.00000
  Nd5 Nd 0.94618 0.29928 0.80836 1.00000
  Nd6 Nd 0.65920 0.25847 0.42313 1.00000
  Ru1 Ru 0.28738 0.54732 0.87792 1.00000
  Ru2 Ru 0.71262 0.45268 0.12208 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
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