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NdPd5Au7

Alexandria ALEX

Alex-ID: agm003679924 · Space group: Imm2 (#44)

Basic Information

Formula
NdPd5Au7
Alex-ID
agm003679924
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
240.09
ų
Cell a
5.5435
Å
Cell b
7.1410
Å
Cell c
7.1410
Å
α angle
81.74
°
β angle
67.16
°
γ angle
67.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPd5Au7
Nd
1.00 · 7.7%
Pd
5.00 · 38.5%
Au
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.2823
eV/atom
Corrected total energy
-57.3486
eV
Raw total energy
-57.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0589
eV
DOS at Fermi level
5.8398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_7_spg44

Decomposition

NdPd3Au2 PdAu2 NdPdAu4

Computed at

2022-04-10 07:32:16.651415

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: agm003679924).

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 agm003679924
data_agm003679924
_cell_length_a     5.54355
_cell_length_b     7.14104
_cell_length_c     7.14104
_cell_angle_alpha  81.74021
_cell_angle_beta   67.16075
_cell_angle_gamma  67.16075
_cell_volume       240.09230
_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 0.00833 0.99167 0.99167 1.00000
  Pd1 Pd 0.49767 0.99993 0.50355 1.00000
  Pd2 Pd 0.99885 0.99993 0.50355 1.00000
  Pd3 Pd 0.49767 0.50355 0.99993 1.00000
  Pd4 Pd 0.99885 0.50355 0.99993 1.00000
  Pd5 Pd 0.72459 0.77541 0.77541 1.00000
  Au1 Au 0.66500 0.33500 0.33500 1.00000
  Au2 Au 0.34296 0.65704 0.65704 1.00000
  Au3 Au 0.99636 0.34619 0.66109 1.00000
  Au4 Au 0.99636 0.66109 0.34619 1.00000
  Au5 Au 0.27378 0.22622 0.22622 1.00000
  Au6 Au 0.49978 0.79440 0.20604 1.00000
  Au7 Au 0.49978 0.20604 0.79440 1.00000
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