Navigation

HEAS Data Platform · Materials Science Database

NdDy2Cu

Alexandria ALEX

Alex-ID: agm005759233 · Space group: Pnma (#62)

Basic Information

Formula
NdDy2Cu
Alex-ID
agm005759233
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
443.72
ų
Cell a
6.5083
Å
Cell b
6.8608
Å
Cell c
9.9371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2Cu
Nd
4.00 · 25.0%
Dy
8.00 · 50.0%
Cu
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-0.0698
eV/atom
Corrected total energy
-73.6756
eV
Raw total energy
-73.6756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
19.8100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Nd3Dy5 DyCu Nd

Computed at

2023-07-12 00:02:16.081921

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: agm005759233).

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 agm005759233
data_agm005759233
_cell_length_a     6.50831
_cell_length_b     6.86083
_cell_length_c     9.93714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.71745
_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 0.63649 0.51001 0.25000 1.00000
  Nd2 Nd 0.86351 0.01001 0.25000 1.00000
  Nd3 Nd 0.36351 0.48999 0.75000 1.00000
  Nd4 Nd 0.13649 0.98999 0.75000 1.00000
  Dy1 Dy 0.17789 0.68330 0.05788 1.00000
  Dy2 Dy 0.32211 0.18330 0.44212 1.00000
  Dy3 Dy 0.82211 0.31670 0.55788 1.00000
  Dy4 Dy 0.67789 0.81670 0.94212 1.00000
  Dy5 Dy 0.82211 0.31670 0.94212 1.00000
  Dy6 Dy 0.67789 0.81670 0.55788 1.00000
  Dy7 Dy 0.17789 0.68330 0.44212 1.00000
  Dy8 Dy 0.32211 0.18330 0.05788 1.00000
  Cu1 Cu 0.07304 0.39421 0.25000 1.00000
  Cu2 Cu 0.42696 0.89421 0.25000 1.00000
  Cu3 Cu 0.92696 0.60579 0.75000 1.00000
  Cu4 Cu 0.57304 0.10579 0.75000 1.00000
Get direct link