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Nd3Al2Ru7

Alexandria ALEX

Alex-ID: agm024945110 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Al2Ru7
Alex-ID
agm024945110
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.33
ų
Cell a
8.9324
Å
Cell b
8.9324
Å
Cell c
8.9324
Å
α angle
35.73
°
β angle
35.73
°
γ angle
35.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Al2Ru7
Nd
3.00 · 25.0%
Al
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.2934
eV/atom
Corrected total energy
-90.2601
eV
Raw total energy
-90.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6882
Total magnetisation
0.0511
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

Nd7Ru3 AlRu NdRu2

Computed at

2025-05-15 09:32:04

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: agm024945110).

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 agm024945110
data_agm024945110
_cell_length_a     8.93243
_cell_length_b     8.93243
_cell_length_c     8.93243
_cell_angle_alpha  35.73416
_cell_angle_beta   35.73416
_cell_angle_gamma  35.73416
_cell_volume       217.32796
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14040 0.14040 0.14040 1.00000
  Nd3 Nd 0.85960 0.85960 0.85960 1.00000
  Al1 Al 0.33508 0.33508 0.33508 1.00000
  Al2 Al 0.66492 0.66492 0.66492 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.07649 0.58398 0.58398 1.00000
  Ru3 Ru 0.58398 0.58398 0.07649 1.00000
  Ru4 Ru 0.58398 0.07649 0.58398 1.00000
  Ru5 Ru 0.92351 0.41602 0.41602 1.00000
  Ru6 Ru 0.41602 0.92351 0.41602 1.00000
  Ru7 Ru 0.41602 0.41602 0.92351 1.00000
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