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V2PdPt5

Alexandria ALEX

Alex-ID: agm005980944 · Space group: Pbam (#55)

Basic Information

Formula
V2PdPt5
Alex-ID
agm005980944
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
240.41
ų
Cell a
3.9142
Å
Cell b
5.5422
Å
Cell c
11.0820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PdPt5
V
4.00 · 25.0%
Pd
2.00 · 12.5%
Pt
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.3986
eV/atom
Corrected total energy
-114.1178
eV
Raw total energy
-114.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7947
Total magnetisation
5.1204
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

V2(PdPt)5 VPt3 VPt2

Computed at

2023-09-05 14:58:35

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: agm005980944).

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 agm005980944
data_agm005980944
_cell_length_a     3.91421
_cell_length_b     5.54223
_cell_length_c     11.08198
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.40633
_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 0.25252 0.62554 1.00000
  V2 V 0.50000 0.74748 0.37446 1.00000
  V3 V 0.50000 0.24748 0.12554 1.00000
  V4 V 0.50000 0.75252 0.87446 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.50000 1.00000
  Pt3 Pt 0.00000 0.49880 0.74967 1.00000
  Pt4 Pt 0.00000 0.50120 0.25033 1.00000
  Pt5 Pt 0.00000 0.00120 0.24967 1.00000
  Pt6 Pt 0.00000 0.99880 0.75033 1.00000
  Pt7 Pt 0.50000 0.25001 0.87544 1.00000
  Pt8 Pt 0.50000 0.74999 0.12456 1.00000
  Pt9 Pt 0.50000 0.24999 0.37544 1.00000
  Pt10 Pt 0.50000 0.75001 0.62456 1.00000
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