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Nd(YCu2)2

Alexandria ALEX

Alex-ID: agm014335944 · Space group: Immm (#71)

Basic Information

Formula
Nd(YCu2)2
Alex-ID
agm014335944
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
147.81
ų
Cell a
9.7170
Å
Cell b
9.7170
Å
Cell c
9.7170
Å
α angle
157.80
°
β angle
154.73
°
γ angle
33.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YCu2)2
Nd
1.00 · 14.3%
Y
2.00 · 28.6%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.1920
eV/atom
Corrected total energy
-35.6822
eV
Raw total energy
-35.6822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

YCu2 YCu NdCu

Computed at

2025-04-18 01:27:44

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: agm014335944).

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 agm014335944
data_agm014335944
_cell_length_a     9.71698
_cell_length_b     9.71698
_cell_length_c     9.71698
_cell_angle_alpha  157.80314
_cell_angle_beta   154.73258
_cell_angle_gamma  33.87900
_cell_volume       147.80642
_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
  Y1 Y 0.81440 0.31440 0.50000 1.00000
  Y2 Y 0.18560 0.68560 0.50000 1.00000
  Cu1 Cu 0.64204 0.14204 0.50000 1.00000
  Cu2 Cu 0.35796 0.85796 0.50000 1.00000
  Cu3 Cu 0.06647 0.06647 0.00000 1.00000
  Cu4 Cu 0.93353 0.93353 0.00000 1.00000
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