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V2(Pd3Au)3

Alexandria ALEX

Alex-ID: agm005636622 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
V2(Pd3Au)3
Alex-ID
agm005636622
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.30
ų
Cell a
2.8475
Å
Cell b
9.0489
Å
Cell c
9.0489
Å
α angle
89.15
°
β angle
80.89
°
γ angle
80.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(Pd3Au)3
V
2.00 · 14.3%
Pd
9.00 · 64.3%
Au
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.0620
eV/atom
Corrected total energy
-75.6729
eV
Raw total energy
-75.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.5797
Total magnetisation
2.3990
μB

Additional Information

Prototype ID

A2B3C9_148_spg71

Decomposition

PdAu2 VPd6Au VPd2

Computed at

2023-06-15 04:16:36.672542

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: agm005636622).

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 agm005636622
data_agm005636622
_cell_length_a     2.84749
_cell_length_b     9.04895
_cell_length_c     9.04895
_cell_angle_alpha  89.14980
_cell_angle_beta   80.88823
_cell_angle_gamma  80.88823
_cell_volume       227.30209
_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 0.31792 0.68208 1.00000
  V2 V 0.50000 0.68208 0.31792 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.61045 0.04543 0.73309 1.00000
  Pd3 Pd 0.38955 0.95457 0.26691 1.00000
  Pd4 Pd 0.61045 0.73309 0.04543 1.00000
  Pd5 Pd 0.38955 0.26691 0.95457 1.00000
  Pd6 Pd 0.82909 0.83713 0.50303 1.00000
  Pd7 Pd 0.17091 0.16287 0.49697 1.00000
  Pd8 Pd 0.82909 0.50303 0.83713 1.00000
  Pd9 Pd 0.17091 0.49697 0.16287 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.76064 0.24044 0.24044 1.00000
  Au3 Au 0.23936 0.75956 0.75956 1.00000
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