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NbPdAu4

Alexandria ALEX

Alex-ID: agm005752908 · Space group: C2/c (#15)

Basic Information

Formula
NbPdAu4
Alex-ID
agm005752908
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.41
ų
Cell a
5.3502
Å
Cell b
6.9202
Å
Cell c
6.9202
Å
α angle
104.18
°
β angle
108.33
°
γ angle
108.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPdAu4
Nb
2.00 · 16.7%
Pd
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.0379
eV/atom
Corrected total energy
-57.1985
eV
Raw total energy
-57.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.8545
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1202_spg15

Decomposition

NbPdAu Au

Computed at

2023-07-30 18:12:39.359768

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: agm005752908).

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 agm005752908
data_agm005752908
_cell_length_a     5.35024
_cell_length_b     6.92020
_cell_length_c     6.92022
_cell_angle_alpha  104.18071
_cell_angle_beta   108.32928
_cell_angle_gamma  108.32923
_cell_volume       213.40730
_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
  Nb1 Nb 0.75000 0.67996 0.82004 1.00000
  Nb2 Nb 0.25000 0.32004 0.17996 1.00000
  Pd1 Pd 0.25000 0.56578 0.93422 1.00000
  Pd2 Pd 0.75000 0.43422 0.06578 1.00000
  Au1 Au 0.25384 0.99313 0.85003 1.00000
  Au2 Au 0.76501 0.09336 0.75436 1.00000
  Au3 Au 0.24616 0.64997 0.50687 1.00000
  Au4 Au 0.73499 0.74564 0.40664 1.00000
  Au5 Au 0.26501 0.25436 0.59336 1.00000
  Au6 Au 0.75384 0.35003 0.49313 1.00000
  Au7 Au 0.23499 0.90664 0.24564 1.00000
  Au8 Au 0.74616 0.00687 0.14997 1.00000
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