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VPd4Pt

Alexandria ALEX

Alex-ID: agm070107455 · Space group: Cmmm (#65)

Basic Information

Formula
VPd4Pt
Alex-ID
agm070107455
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.17
ų
Cell a
6.1775
Å
Cell b
6.1775
Å
Cell c
3.9488
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPd4Pt
V
1.00 · 16.7%
Pd
4.00 · 66.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.2435
eV/atom
Corrected total energy
-37.4390
eV
Raw total energy
-37.4390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
7.0146
Total magnetisation
1.0543
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

VPd8 VPt2

Computed at

2025-03-02 04:59:44

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: agm070107455).

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 agm070107455
data_agm070107455
_cell_length_a     6.17753
_cell_length_b     6.17753
_cell_length_c     3.94881
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24497
_cell_volume       90.17437
_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 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.16381 0.83619 0.00000 1.00000
  Pd2 Pd 0.83619 0.16381 0.00000 1.00000
  Pd3 Pd 0.66046 0.33954 0.50000 1.00000
  Pd4 Pd 0.33954 0.66046 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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