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VPd6Pt

Alexandria ALEX

Alex-ID: agm005755801 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
VPd6Pt
Alex-ID
agm005755801
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
120.62
ų
Cell a
3.8809
Å
Cell b
5.5751
Å
Cell c
5.5751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPd6Pt
V
1.00 · 12.5%
Pd
6.00 · 75.0%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1468
eV/atom
Corrected total energy
-47.5380
eV
Raw total energy
-47.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.9673
Total magnetisation
0.3647
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

VPd8 V(Pd3Pt)2 VPt2

Computed at

2023-07-25 07:14:33.181141

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: agm005755801).

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 agm005755801
data_agm005755801
_cell_length_a     3.88089
_cell_length_b     5.57507
_cell_length_c     5.57507
_cell_angle_alpha  90.00106
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.62332
_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
  V1 V 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.75679 0.24321 1.00000
  Pd2 Pd 0.00000 0.24321 0.75679 1.00000
  Pd3 Pd 0.00000 0.75694 0.75694 1.00000
  Pd4 Pd 0.00000 0.24306 0.24306 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
  Pd6 Pd 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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