Navigation

HEAS Data Platform · Materials Science Database

Nd4Pd5Au2

Alexandria ALEX

Alex-ID: agm005677865 · Space group: P2/m (#10)

Basic Information

Formula
Nd4Pd5Au2
Alex-ID
agm005677865
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
251.06
ų
Cell a
3.9526
Å
Cell b
7.4121
Å
Cell c
8.5722
Å
α angle
88.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Pd5Au2
Nd
4.00 · 36.4%
Pd
5.00 · 45.5%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-0.7893
eV/atom
Corrected total energy
-60.2908
eV
Raw total energy
-60.2908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0511
eV
DOS at Fermi level
3.1049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

NdPdAu Nd3Pd3Au2 Nd3Pd5

Computed at

2023-06-22 08:04:19.488001

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: agm005677865).

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 agm005677865
data_agm005677865
_cell_length_a     3.95259
_cell_length_b     7.41212
_cell_length_c     8.57219
_cell_angle_alpha  88.56990
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.06177
_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 0.25685 0.61844 1.00000
  Nd2 Nd 0.50000 0.75619 0.88306 1.00000
  Nd3 Nd 0.50000 0.74315 0.38156 1.00000
  Nd4 Nd 0.50000 0.24381 0.11694 1.00000
  Pd1 Pd 0.00000 0.46814 0.32981 1.00000
  Pd2 Pd 0.00000 0.85348 0.12218 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.14652 0.87782 1.00000
  Pd5 Pd 0.00000 0.53186 0.67019 1.00000
  Au1 Au 0.00000 0.90372 0.63858 1.00000
  Au2 Au 0.00000 0.09628 0.36142 1.00000
Get direct link