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Nb(PdPt3)2

Alexandria ALEX

Alex-ID: agm005671908 · Space group: C2/m (#12)

Basic Information

Formula
Nb(PdPt3)2
Alex-ID
agm005671908
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.44
ų
Cell a
3.9528
Å
Cell b
6.2149
Å
Cell c
7.0050
Å
α angle
63.67
°
β angle
82.00
°
γ angle
71.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(PdPt3)2
Nb
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1239
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-58.9838
eV
Raw total energy
-58.9838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1157_spg12

Decomposition

Nb(PdPt3)2

Computed at

2023-07-08 20:18:40.938518

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: agm005671908).

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 agm005671908
data_agm005671908
_cell_length_a     3.95282
_cell_length_b     6.21494
_cell_length_c     7.00496
_cell_angle_alpha  63.66556
_cell_angle_beta   81.99900
_cell_angle_gamma  71.71360
_cell_volume       146.43971
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.84145 0.31711 1.00000
  Pd2 Pd 0.50000 0.15855 0.68289 1.00000
  Pt1 Pt 0.16109 0.82166 0.68845 1.00000
  Pt2 Pt 0.83891 0.17834 0.31155 1.00000
  Pt3 Pt 0.34236 0.32116 1.00000 1.00000
  Pt4 Pt 0.16109 0.51011 0.31155 1.00000
  Pt5 Pt 0.83891 0.48989 0.68845 1.00000
  Pt6 Pt 0.65764 0.67884 0.00000 1.00000
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