Navigation

HEAS Data Platform · Materials Science Database

Nd4DyCu5

Alexandria ALEX

Alex-ID: agm003643140 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd4DyCu5
Alex-ID
agm003643140
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
226.87
ų
Cell a
3.5466
Å
Cell b
3.5466
Å
Cell c
18.0363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4DyCu5
Nd
4.00 · 40.0%
Dy
1.00 · 10.0%
Cu
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-45.7801
eV
Raw total energy
-45.7801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

DyCu NdCu

Computed at

2022-04-06 10:56:41.039555

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: agm003643140).

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 agm003643140
data_agm003643140
_cell_length_a     3.54661
_cell_length_b     3.54661
_cell_length_c     18.03629
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.86784
_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 0.19593 1.00000
  Nd2 Nd 0.00000 0.00000 0.39888 1.00000
  Nd3 Nd 0.00000 0.00000 0.60112 1.00000
  Nd4 Nd 0.00000 0.00000 0.80407 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.09066 1.00000
  Cu2 Cu 0.50000 0.50000 0.29823 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.50000 0.50000 0.70177 1.00000
  Cu5 Cu 0.50000 0.50000 0.90934 1.00000
Get direct link