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NdY(CuPb)2

Alexandria ALEX

Alex-ID: agm011693751 · Space group: R3m (#160)

Basic Information

Formula
NdY(CuPb)2
Alex-ID
agm011693751
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
147.78
ų
Cell a
8.1604
Å
Cell b
8.1604
Å
Cell c
8.1604
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY(CuPb)2
Nd
1.00 · 16.7%
Y
1.00 · 16.7%
Cu
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.3966
eV/atom
Corrected total energy
-29.3518
eV
Raw total energy
-29.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4406
eV
DOS at Fermi level
1.1970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

NdCuPb YCuPb

Computed at

2025-01-14 11:40:09

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: agm011693751).

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 agm011693751
data_agm011693751
_cell_length_a     8.16036
_cell_length_b     8.16036
_cell_length_c     8.16036
_cell_angle_alpha  33.54315
_cell_angle_beta   33.54315
_cell_angle_gamma  33.54315
_cell_volume       147.78393
_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 0.87524 0.87524 0.87524 1.00000
  Y1 Y 0.37504 0.37504 0.37504 1.00000
  Cu1 Cu 0.00146 0.00146 0.00146 1.00000
  Cu2 Cu 0.49852 0.49852 0.49852 1.00000
  Pb1 Pb 0.12344 0.12344 0.12344 1.00000
  Pb2 Pb 0.62665 0.62665 0.62665 1.00000
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