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VPd2Pt3

Alexandria ALEX

Alex-ID: agm034128170 · Space group: P4/mmm (#123)

Basic Information

Formula
VPd2Pt3
Alex-ID
agm034128170
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
90.41
ų
Cell a
2.7523
Å
Cell b
2.7523
Å
Cell c
11.9352
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPd2Pt3
V
1.00 · 16.7%
Pd
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.2807
eV/atom
Corrected total energy
-39.4526
eV
Raw total energy
-39.4526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4614_spg10

Decomposition

V2(PdPt)5 VPt3 VPdPt6

Computed at

2025-04-15 10:40:22

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: agm034128170).

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 agm034128170
data_agm034128170
_cell_length_a     2.75225
_cell_length_b     2.75225
_cell_length_c     11.93520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.40781
_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 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.82867 1.00000
  Pd2 Pd 0.50000 0.50000 0.17133 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.65260 1.00000
  Pt3 Pt 0.00000 0.00000 0.34740 1.00000
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