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VPd5Pt

Alexandria ALEX

Alex-ID: agm003758652 · Space group: C2/c (#15)

Basic Information

Formula
VPd5Pt
Alex-ID
agm003758652
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.62
ų
Cell a
5.5122
Å
Cell b
5.5122
Å
Cell c
8.8656
Å
α angle
85.29
°
β angle
85.29
°
γ angle
56.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPd5Pt
V
2.00 · 14.3%
Pd
10.00 · 71.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
0.0016
eV/atom
Corrected total energy
-82.3198
eV
Raw total energy
-82.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.8965
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABC5_328_spg15

Decomposition

VPd8 V(Pd3Pt)2 VPt2

Computed at

2022-04-19 20:56:07.242189

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: agm003758652).

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 agm003758652
data_agm003758652
_cell_length_a     5.51215
_cell_length_b     5.51215
_cell_length_c     8.86558
_cell_angle_alpha  85.28609
_cell_angle_beta   85.28609
_cell_angle_gamma  56.87980
_cell_volume       224.61706
_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 0.28462 0.71538 0.25000 1.00000
  V2 V 0.71538 0.28462 0.75000 1.00000
  Pd1 Pd 0.87710 0.69778 0.22275 1.00000
  Pd2 Pd 0.33253 0.38545 0.50662 1.00000
  Pd3 Pd 0.69778 0.87710 0.72275 1.00000
  Pd4 Pd 0.72643 0.27357 0.25000 1.00000
  Pd5 Pd 0.61455 0.66747 0.99338 1.00000
  Pd6 Pd 0.38545 0.33253 0.00662 1.00000
  Pd7 Pd 0.27357 0.72643 0.75000 1.00000
  Pd8 Pd 0.30222 0.12290 0.27725 1.00000
  Pd9 Pd 0.66747 0.61455 0.49338 1.00000
  Pd10 Pd 0.12290 0.30222 0.77725 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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