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Nb2Pd8Pt

Alexandria ALEX

Alex-ID: agm003527005 · Space group: C2/m (#12)

Basic Information

Formula
Nb2Pd8Pt
Alex-ID
agm003527005
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.37
ų
Cell a
3.9999
Å
Cell b
6.4109
Å
Cell c
7.3879
Å
α angle
106.38
°
β angle
105.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2Pd8Pt
Nb
2.00 · 18.2%
Pd
8.00 · 72.7%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1206
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-70.7564
eV
Raw total energy
-70.7564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0689
eV
DOS at Fermi level
9.0607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

NbPdPt2 NbPd5

Computed at

2022-03-16 00:34:10.323718

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: agm003527005).

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 agm003527005
data_agm003527005
_cell_length_a     3.99992
_cell_length_b     6.41090
_cell_length_c     7.38789
_cell_angle_alpha  106.37990
_cell_angle_beta   105.70637
_cell_angle_gamma  90.00000
_cell_volume       174.37380
_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 0.78087 0.34363 0.56173 1.00000
  Nb2 Nb 0.21913 0.65637 0.43827 1.00000
  Pd1 Pd 0.40369 0.54893 0.80738 1.00000
  Pd2 Pd 0.68002 0.90853 0.36004 1.00000
  Pd3 Pd 0.85507 0.79998 0.71014 1.00000
  Pd4 Pd 0.95484 0.26845 0.90968 1.00000
  Pd5 Pd 0.14493 0.20002 0.28986 1.00000
  Pd6 Pd 0.31998 0.09147 0.63996 1.00000
  Pd7 Pd 0.59631 0.45107 0.19262 1.00000
  Pd8 Pd 0.04516 0.73155 0.09032 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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