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NbPd2Pt3

Alexandria ALEX

Alex-ID: agm005695664 · Space group: Cmcm (#63)

Basic Information

Formula
NbPd2Pt3
Alex-ID
agm005695664
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
194.56
ų
Cell a
5.0993
Å
Cell b
5.5371
Å
Cell c
7.4260
Å
α angle
111.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPd2Pt3
Nb
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.2587
eV/atom
Corrected total energy
-80.5439
eV
Raw total energy
-80.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0335
eV
DOS at Fermi level
9.4168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_678_spg63

Decomposition

Nb2(PdPt)5 Nb(PdPt3)2 NbPt3

Computed at

2023-08-23 00:37:03.656545

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: agm005695664).

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 agm005695664
data_agm005695664
_cell_length_a     5.09935
_cell_length_b     5.53705
_cell_length_c     7.42603
_cell_angle_alpha  111.88925
_cell_angle_beta   89.99989
_cell_angle_gamma  90.00024
_cell_volume       194.56028
_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 0.75000 0.34744 0.69487 1.00000
  Nb2 Nb 0.25000 0.65256 0.30513 1.00000
  Pd1 Pd 1.00000 0.74851 0.00000 1.00000
  Pd2 Pd 0.50000 0.25149 1.00000 1.00000
  Pd3 Pd 0.00000 0.25149 1.00000 1.00000
  Pd4 Pd 0.50000 0.74851 0.00000 1.00000
  Pt1 Pt 0.75000 0.84833 0.69666 1.00000
  Pt2 Pt 0.25000 0.15167 0.30334 1.00000
  Pt3 Pt 0.75000 0.92441 0.35484 1.00000
  Pt4 Pt 0.25000 0.07559 0.64516 1.00000
  Pt5 Pt 0.75000 0.43043 0.35484 1.00000
  Pt6 Pt 0.25000 0.56957 0.64516 1.00000
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