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V(PdPt4)2

Alexandria ALEX

Alex-ID: agm005920122 · Space group: C2/m (#12)

Basic Information

Formula
V(PdPt4)2
Alex-ID
agm005920122
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.60
ų
Cell a
3.9246
Å
Cell b
6.2591
Å
Cell c
7.3830
Å
α angle
104.78
°
β angle
105.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(PdPt4)2
V
1.00 · 9.1%
Pd
2.00 · 18.2%
Pt
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0097
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-70.4091
eV
Raw total energy
-70.4091
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3379
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

PdPt4 Pd2Pt3 VPdPt6

Computed at

2023-10-01 17:41:19

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: agm005920122).

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 agm005920122
data_agm005920122
_cell_length_a     3.92458
_cell_length_b     6.25908
_cell_length_c     7.38303
_cell_angle_alpha  104.77950
_cell_angle_beta   105.41353
_cell_angle_gamma  90.00000
_cell_volume       168.60331
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.22451 0.63244 0.44903 1.00000
  Pd2 Pd 0.77549 0.36756 0.55097 1.00000
  Pt1 Pt 0.58864 0.43829 0.17728 1.00000
  Pt2 Pt 0.32110 0.08920 0.64221 1.00000
  Pt3 Pt 0.13144 0.17128 0.26288 1.00000
  Pt4 Pt 0.04446 0.73154 0.08892 1.00000
  Pt5 Pt 0.86856 0.82872 0.73712 1.00000
  Pt6 Pt 0.67890 0.91080 0.35779 1.00000
  Pt7 Pt 0.41136 0.56171 0.82272 1.00000
  Pt8 Pt 0.95554 0.26846 0.91108 1.00000
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