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Nb(PdPt)4

Alexandria ALEX

Alex-ID: agm061528063 · Space group: Cm (#8)

Basic Information

Formula
Nb(PdPt)4
Alex-ID
agm061528063
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
141.06
ų
Cell a
4.8791
Å
Cell b
4.8791
Å
Cell c
8.3812
Å
α angle
73.12
°
β angle
106.88
°
γ angle
131.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(PdPt)4
Nb
1.00 · 11.1%
Pd
4.00 · 44.4%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3119
eV/atom
Corrected total energy
-58.0006
eV
Raw total energy
-58.0006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_335_spg12

Decomposition

Nb(PdPt)4

Computed at

2025-03-29 17:07:12

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: agm061528063).

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 agm061528063
data_agm061528063
_cell_length_a     4.87914
_cell_length_b     4.87914
_cell_length_c     8.38116
_cell_angle_alpha  73.11551
_cell_angle_beta   106.88449
_cell_angle_gamma  131.77420
_cell_volume       141.06409
_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 0.00032 0.99968 0.05621 1.00000
  Pd1 Pd 0.66764 0.33236 0.94379 1.00000
  Pd2 Pd 0.33421 0.66579 0.50222 1.00000
  Pd3 Pd 0.99765 0.00235 0.38490 1.00000
  Pd4 Pd 0.66557 0.33443 0.60906 1.00000
  Pt1 Pt 0.00166 0.99834 0.72859 1.00000
  Pt2 Pt 0.33803 0.66197 0.83669 1.00000
  Pt3 Pt 0.33271 0.66729 0.16559 1.00000
  Pt4 Pt 0.66145 0.33855 0.27296 1.00000
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