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Nd(PdAu2)4

Alexandria ALEX

Alex-ID: agm003671069 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(PdAu2)4
Alex-ID
agm003671069
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.63
ų
Cell a
5.6232
Å
Cell b
7.1576
Å
Cell c
7.1576
Å
α angle
81.12
°
β angle
66.87
°
γ angle
66.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(PdAu2)4
Nd
1.00 · 7.7%
Pd
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-55.4625
eV
Raw total energy
-55.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

NdPd3Au2 PdAu2 NdPdAu4

Computed at

2022-04-21 07:51:10.315721

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: agm003671069).

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 agm003671069
data_agm003671069
_cell_length_a     5.62323
_cell_length_b     7.15760
_cell_length_c     7.15760
_cell_angle_alpha  81.12357
_cell_angle_beta   66.87021
_cell_angle_gamma  66.87021
_cell_volume       243.63234
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.33863 0.66137 1.00000
  Au2 Au 1.00000 0.66137 0.33863 1.00000
  Au3 Au 0.33863 0.66137 0.66137 1.00000
  Au4 Au 0.66137 0.33863 0.33863 1.00000
  Au5 Au 0.50000 0.78277 0.21723 1.00000
  Au6 Au 0.50000 0.21723 0.78277 1.00000
  Au7 Au 0.28277 0.21723 0.21723 1.00000
  Au8 Au 0.71723 0.78277 0.78277 1.00000
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