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Nd(AlCu)4

Alexandria ALEX

Alex-ID: agm003592964 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Nd(AlCu)4
Alex-ID
agm003592964
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
296.86
ų
Cell a
5.9320
Å
Cell b
5.9320
Å
Cell c
8.4362
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AlCu)4
Nd
2.00 · 11.1%
Al
8.00 · 44.4%
Cu
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-0.2781
eV/atom
Corrected total energy
-77.7947
eV
Raw total energy
-77.7947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

NdAl3Cu2 Nd2(AlCu)5 NdAl6Cu7

Computed at

2022-04-04 14:07:01.834701

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: agm003592964).

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 agm003592964
data_agm003592964
_cell_length_a     5.93204
_cell_length_b     5.93204
_cell_length_c     8.43623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.86318
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.23442 0.50000 0.89417 1.00000
  Al2 Al 0.76558 0.50000 0.89417 1.00000
  Al3 Al 0.50000 0.76558 0.10583 1.00000
  Al4 Al 0.50000 0.23442 0.10583 1.00000
  Al5 Al 0.00000 0.73442 0.39417 1.00000
  Al6 Al 0.00000 0.26558 0.39417 1.00000
  Al7 Al 0.26558 0.00000 0.60583 1.00000
  Al8 Al 0.73442 0.00000 0.60583 1.00000
  Cu1 Cu 0.50000 0.79521 0.81092 1.00000
  Cu2 Cu 0.50000 0.20479 0.81092 1.00000
  Cu3 Cu 0.79521 0.50000 0.18908 1.00000
  Cu4 Cu 0.20479 0.50000 0.18908 1.00000
  Cu5 Cu 0.29521 0.00000 0.31092 1.00000
  Cu6 Cu 0.70479 0.00000 0.31092 1.00000
  Cu7 Cu 0.00000 0.29521 0.68908 1.00000
  Cu8 Cu 0.00000 0.70479 0.68908 1.00000
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