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NbPd6Pt

Alexandria ALEX

Alex-ID: agm003763554 · Space group: R-3 (#148)

Basic Information

Formula
NbPd6Pt
Alex-ID
agm003763554
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
128.11
ų
Cell a
6.9479
Å
Cell b
7.3479
Å
Cell c
5.0533
Å
α angle
43.23
°
β angle
46.59
°
γ angle
57.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPd6Pt
Nb
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2150
eV/atom
Formation energy
-0.1102
eV/atom
Corrected total energy
-48.1965
eV
Raw total energy
-48.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_227_spg2

Decomposition

NbPdPt2 Nb(Pd3Pt)2 NbPd8

Computed at

2022-04-20 04:51:56.501666

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: agm003763554).

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 agm003763554
data_agm003763554
_cell_length_a     6.94794
_cell_length_b     7.34789
_cell_length_c     5.05325
_cell_angle_alpha  43.22533
_cell_angle_beta   46.58602
_cell_angle_gamma  57.95455
_cell_volume       128.11404
_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 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.96742 0.48044 0.80020 1.00000
  Pd2 Pd 0.75216 0.96882 0.76023 1.00000
  Pd3 Pd 0.47962 0.24786 0.30683 1.00000
  Pd4 Pd 0.24784 0.03118 0.23977 1.00000
  Pd5 Pd 0.03258 0.51956 0.19980 1.00000
  Pd6 Pd 0.52038 0.75214 0.69317 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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