Navigation

HEAS Data Platform · Materials Science Database

Nb4PdPt3

Alexandria ALEX

Alex-ID: agm047274575 · Space group: P4/mmm (#123)

Basic Information

Formula
Nb4PdPt3
Alex-ID
agm047274575
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
131.99
ų
Cell a
2.8276
Å
Cell b
2.8276
Å
Cell c
16.5090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4PdPt3
Nb
4.00 · 50.0%
Pd
1.00 · 12.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-0.5526
eV/atom
Corrected total energy
-68.1568
eV
Raw total energy
-68.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
4.2853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

NbPd2 Nb3Pt NbPt

Computed at

2024-09-14 03:01:36.437848

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: agm047274575).

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 agm047274575
data_agm047274575
_cell_length_a     2.82759
_cell_length_b     2.82759
_cell_length_c     16.50898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.99408
_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 0.87470 1.00000
  Nb2 Nb 0.00000 0.00000 0.12530 1.00000
  Nb3 Nb 0.00000 0.00000 0.37498 1.00000
  Nb4 Nb 0.00000 0.00000 0.62502 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.25031 1.00000
  Pt2 Pt 0.50000 0.50000 0.50000 1.00000
  Pt3 Pt 0.50000 0.50000 0.74969 1.00000
Get direct link