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Nd(DyCu2)2

Alexandria ALEX

Alex-ID: agm012195705 · Space group: Immm (#71)

Basic Information

Formula
Nd(DyCu2)2
Alex-ID
agm012195705
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
146.53
ų
Cell a
9.6729
Å
Cell b
9.6729
Å
Cell c
9.6729
Å
α angle
157.85
°
β angle
154.54
°
γ angle
33.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(DyCu2)2
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-0.1923
eV/atom
Corrected total energy
-31.9658
eV
Raw total energy
-31.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_943_spg121

Decomposition

DyCu2 DyCu NdCu

Computed at

2025-05-02 01:01:40

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: agm012195705).

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 agm012195705
data_agm012195705
_cell_length_a     9.67294
_cell_length_b     9.67294
_cell_length_c     9.67294
_cell_angle_alpha  157.85464
_cell_angle_beta   154.53856
_cell_angle_gamma  33.99306
_cell_volume       146.52567
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.81436 0.31436 0.50000 1.00000
  Dy2 Dy 0.18564 0.68564 0.50000 1.00000
  Cu1 Cu 0.64282 0.14282 0.50000 1.00000
  Cu2 Cu 0.35718 0.85718 0.50000 1.00000
  Cu3 Cu 0.06688 0.06688 0.00000 1.00000
  Cu4 Cu 0.93312 0.93312 0.00000 1.00000
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