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Nb2Pd6Pt

Alexandria ALEX

Alex-ID: agm005671922 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Pd6Pt
Alex-ID
agm005671922
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.49
ų
Cell a
3.9246
Å
Cell b
6.3624
Å
Cell c
6.3328
Å
α angle
107.66
°
β angle
108.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Pd6Pt
Nb
2.00 · 22.2%
Pd
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-60.8648
eV
Raw total energy
-60.8648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.4293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

NbPdPt2 NbPd5 NbPd3

Computed at

2023-07-08 20:07:25.088629

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: agm005671922).

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 agm005671922
data_agm005671922
_cell_length_a     3.92465
_cell_length_b     6.36244
_cell_length_c     6.33280
_cell_angle_alpha  107.66296
_cell_angle_beta   108.05119
_cell_angle_gamma  90.00000
_cell_volume       142.48764
_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 0.94044 0.17638 0.88087 1.00000
  Nb2 Nb 0.05956 0.82362 0.11913 1.00000
  Pd1 Pd 0.39541 0.83693 0.79082 1.00000
  Pd2 Pd 0.60459 0.16307 0.20918 1.00000
  Pd3 Pd 0.72107 0.83677 0.44214 1.00000
  Pd4 Pd 0.16473 0.50150 0.32946 1.00000
  Pd5 Pd 0.27893 0.16323 0.55786 1.00000
  Pd6 Pd 0.83527 0.49850 0.67054 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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