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V(PdPt3)2

Alexandria ALEX

Alex-ID: agm077670700 · Space group: C2/m (#12)

Basic Information

Formula
V(PdPt3)2
Alex-ID
agm077670700
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.96
ų
Cell a
6.2235
Å
Cell b
6.2235
Å
Cell c
6.2626
Å
α angle
72.53
°
β angle
107.47
°
γ angle
143.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PdPt3)2
V
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.2235
eV/atom
Corrected total energy
-58.0437
eV
Raw total energy
-58.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_439_spg69

Decomposition

VPd5Pt6 VPdPt6

Computed at

2025-01-10 09:30:21

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: agm077670700).

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 agm077670700
data_agm077670700
_cell_length_a     6.22349
_cell_length_b     6.22349
_cell_length_c     6.26257
_cell_angle_alpha  72.52779
_cell_angle_beta   107.47221
_cell_angle_gamma  143.47396
_cell_volume       136.96362
_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 0.83745 0.16255 0.49699 1.00000
  Pd2 Pd 0.16255 0.83745 0.50301 1.00000
  Pt1 Pt 0.94753 0.05247 0.17880 1.00000
  Pt2 Pt 0.05247 0.94753 0.82120 1.00000
  Pt3 Pt 0.28032 0.71968 0.17046 1.00000
  Pt4 Pt 0.71968 0.28032 0.82954 1.00000
  Pt5 Pt 0.38993 0.61007 0.82561 1.00000
  Pt6 Pt 0.61007 0.38993 0.17439 1.00000
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