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NdCuPd

Alexandria ALEX

Alex-ID: agm070109990 · Space group: Imm2 (#44)

Basic Information

Formula
NdCuPd
Alex-ID
agm070109990
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
122.87
ų
Cell a
5.7378
Å
Cell b
5.7378
Å
Cell c
5.7378
Å
α angle
135.14
°
β angle
101.81
°
γ angle
94.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCuPd
Nd
2.00 · 33.3%
Cu
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-31.3058
eV
Raw total energy
-31.3058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
3.9527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Cu NdPd

Computed at

2025-04-16 14:14:50

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: agm070109990).

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 agm070109990
data_agm070109990
_cell_length_a     5.73778
_cell_length_b     5.73778
_cell_length_c     5.73778
_cell_angle_alpha  135.13785
_cell_angle_beta   101.80999
_cell_angle_gamma  94.96386
_cell_volume       122.87414
_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 0.39019 0.39019 0.00000 1.00000
  Nd2 Nd 0.81142 0.31142 0.50000 1.00000
  Cu1 Cu 0.82338 0.01582 0.80756 1.00000
  Cu2 Cu 0.20827 0.01582 0.19244 1.00000
  Pd1 Pd 0.40438 0.69247 0.71191 1.00000
  Pd2 Pd 0.98056 0.69247 0.28809 1.00000
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