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V2PdPt6

Alexandria ALEX

Alex-ID: agm005672028 · Space group: P-62m (#189)

Basic Information

Formula
V2PdPt6
Alex-ID
agm005672028
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
136.02
ų
Cell a
2.7791
Å
Cell b
7.5176
Å
Cell c
7.5176
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PdPt6
V
2.00 · 22.2%
Pd
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0939
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-62.6437
eV
Raw total energy
-62.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
9.1754
Total magnetisation
0.4328
μB

Additional Information

Prototype ID

AB2C6_95_spg189

Decomposition

V2(PdPt)5 VPt3 VPdPt6

Computed at

2023-07-09 19:58:43.295683

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: agm005672028).

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 agm005672028
data_agm005672028
_cell_length_a     2.77907
_cell_length_b     7.51760
_cell_length_c     7.51760
_cell_angle_alpha  119.99930
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.01667
_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 0.66666 0.33327 1.00000
  V2 V 0.00000 0.33327 0.66666 1.00000
  Pd1 Pd 0.50000 0.00006 0.00006 1.00000
  Pt1 Pt 0.50000 0.36639 0.36639 1.00000
  Pt2 Pt 0.50000 0.63365 0.99994 1.00000
  Pt3 Pt 0.50000 0.99994 0.63365 1.00000
  Pt4 Pt 0.00000 0.68687 0.68687 1.00000
  Pt5 Pt 0.00000 0.31314 0.99999 1.00000
  Pt6 Pt 0.00000 0.99999 0.31314 1.00000
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