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Nd6Cu5Au

Alexandria ALEX

Alex-ID: agm006136459 · Space group: Cmmm (#65)

Basic Information

Formula
Nd6Cu5Au
Alex-ID
agm006136459
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
284.40
ų
Cell a
5.1369
Å
Cell b
7.1965
Å
Cell c
8.1211
Å
α angle
90.00
°
β angle
108.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Cu5Au
Au
1.00 · 8.3%
Nd
6.00 · 50.0%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.2139
eV/atom
Corrected total energy
-55.2780
eV
Raw total energy
-55.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
9.6082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdCu NdAu

Computed at

2023-08-25 05:46:24.565289

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: agm006136459).

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 agm006136459
data_agm006136459
_cell_length_a     5.13695
_cell_length_b     7.19645
_cell_length_c     8.12108
_cell_angle_alpha  90.00056
_cell_angle_beta   108.68164
_cell_angle_gamma  90.00003
_cell_volume       284.40076
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.83218 0.74732 0.66311 1.00000
  Nd2 Nd 0.83217 0.25269 0.66310 1.00000
  Nd3 Nd 0.50000 0.25482 0.00000 1.00000
  Nd4 Nd 0.50000 0.74518 1.00000 1.00000
  Nd5 Nd 0.16783 0.74731 0.33690 1.00000
  Nd6 Nd 0.16782 0.25268 0.33689 1.00000
  Cu1 Cu 0.66386 0.50001 0.32979 1.00000
  Cu2 Cu 0.33138 0.00001 0.65860 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66862 0.99999 0.34140 1.00000
  Cu5 Cu 0.33614 0.49999 0.67021 1.00000
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