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NdAl3Ru2

Alexandria ALEX

Alex-ID: agm005702105 · Space group: Cmcm (#63)

Basic Information

Formula
NdAl3Ru2
Alex-ID
agm005702105
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
219.69
ų
Cell a
5.7700
Å
Cell b
6.2288
Å
Cell c
6.2288
Å
α angle
101.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAl3Ru2
Nd
2.00 · 16.7%
Al
6.00 · 50.0%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-0.5517
eV/atom
Corrected total energy
-75.7416
eV
Raw total energy
-75.7416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
7.2923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Al3Ru2 Nd2Al3Ru NdAlRu

Computed at

2023-08-07 03:35:11.779130

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: agm005702105).

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 agm005702105
data_agm005702105
_cell_length_a     5.77004
_cell_length_b     6.22876
_cell_length_c     6.22876
_cell_angle_alpha  101.07671
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       219.69264
_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 0.25000 0.35430 0.35430 1.00000
  Nd2 Nd 0.75000 0.64570 0.64570 1.00000
  Al1 Al 0.75000 0.46072 0.08908 1.00000
  Al2 Al 0.75000 0.08908 0.46072 1.00000
  Al3 Al 0.25000 0.53928 0.91092 1.00000
  Al4 Al 0.75000 0.03191 0.03191 1.00000
  Al5 Al 0.25000 0.96809 0.96809 1.00000
  Al6 Al 0.25000 0.91092 0.53928 1.00000
  Ru1 Ru 0.50000 0.78687 0.21313 1.00000
  Ru2 Ru 0.00000 0.78687 0.21313 1.00000
  Ru3 Ru 0.00000 0.21313 0.78687 1.00000
  Ru4 Ru 0.50000 0.21313 0.78687 1.00000
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