Nd3(AlCu2)4

Alexandria ALEX

Alex-ID: agm005703892 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Nd3(AlCu2)4

Alex-ID

agm005703892

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

520.43

Å³

Cell a

9.0287

Cell b

9.0287

Cell c

9.0287

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3(AlCu2)4

6.00 · 20.0%

8.00 · 26.7%

16.00 · 53.3%

Energy & Stability

Energy above hull

0.0915

eV/atom

Formation energy

-0.2324

eV/atom

Corrected total energy

-132.1288

Raw total energy

-132.1288

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

9.4345

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8_23_spg225

Decomposition

NdAl2Cu3 NdCu2

Computed at

2023-06-29 17:50:31.729016

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: agm005703892).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005703892
data_agm005703892
_cell_length_a     9.02871
_cell_length_b     9.02871
_cell_length_c     9.02871
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       520.43026
_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 0.73499 0.73499 0.26501 1.00000
  Nd2 Nd 0.26501 0.26501 0.73499 1.00000
  Nd3 Nd 0.73499 0.26501 0.26501 1.00000
  Nd4 Nd 0.26501 0.73499 0.73499 1.00000
  Nd5 Nd 0.73499 0.26501 0.73499 1.00000
  Nd6 Nd 0.26501 0.73499 0.26501 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.50000 0.00000 0.00000 1.00000
  Al5 Al 0.00000 0.50000 0.50000 1.00000
  Al6 Al 0.50000 0.00000 0.50000 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.60755 0.13082 0.13082 1.00000
  Cu2 Cu 0.39245 0.86918 0.86918 1.00000
  Cu3 Cu 0.13082 0.13082 0.60755 1.00000
  Cu4 Cu 0.13082 0.13082 0.13082 1.00000
  Cu5 Cu 0.86918 0.86918 0.39245 1.00000
  Cu6 Cu 0.86918 0.86918 0.86918 1.00000
  Cu7 Cu 0.13082 0.60755 0.13082 1.00000
  Cu8 Cu 0.86918 0.39245 0.86918 1.00000
  Cu9 Cu 0.01936 0.32688 0.32688 1.00000
  Cu10 Cu 0.98064 0.67312 0.67312 1.00000
  Cu11 Cu 0.32688 0.32688 0.01936 1.00000
  Cu12 Cu 0.32688 0.32688 0.32688 1.00000
  Cu13 Cu 0.67312 0.67312 0.98064 1.00000
  Cu14 Cu 0.67312 0.67312 0.67312 1.00000
  Cu15 Cu 0.32688 0.01936 0.32688 1.00000
  Cu16 Cu 0.67312 0.98064 0.67312 1.00000

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