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V2Pd4Pt3

Alexandria ALEX

Alex-ID: agm005653714 · Space group: C2/m (#12)

Basic Information

Formula
V2Pd4Pt3
Alex-ID
agm005653714
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.88
ų
Cell a
3.8718
Å
Cell b
4.8318
Å
Cell c
8.3005
Å
α angle
71.94
°
β angle
90.02
°
γ angle
66.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Pd4Pt3
V
2.00 · 22.2%
Pd
4.00 · 44.4%
Pt
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3167
eV/atom
Corrected total energy
-60.1228
eV
Raw total energy
-60.1228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0695
eV
DOS at Fermi level
7.1724
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

VPd8 VPt2

Computed at

2023-06-30 22:07:11.300771

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: agm005653714).

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 agm005653714
data_agm005653714
_cell_length_a     3.87179
_cell_length_b     4.83183
_cell_length_c     8.30048
_cell_angle_alpha  71.94074
_cell_angle_beta   90.02266
_cell_angle_gamma  66.38201
_cell_volume       133.87699
_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 0.32974 0.34061 0.77022 1.00000
  V2 V 0.67026 0.65939 0.22978 1.00000
  Pd1 Pd 0.66696 0.66595 0.89293 1.00000
  Pd2 Pd 0.99882 0.00242 0.32711 1.00000
  Pd3 Pd 0.00118 0.99758 0.67289 1.00000
  Pd4 Pd 0.33304 0.33405 0.10707 1.00000
  Pt1 Pt 0.32672 0.34677 0.43850 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.67328 0.65323 0.56150 1.00000
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