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V2(PdAu)5

Alexandria ALEX

Alex-ID: agm005663131 · Space group: P-1 (#2)

Basic Information

Formula
V2(PdAu)5
Alex-ID
agm005663131
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.06
ų
Cell a
4.9427
Å
Cell b
4.9478
Å
Cell c
11.0021
Å
α angle
68.49
°
β angle
58.22
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(PdAu)5
V
2.00 · 16.7%
Pd
5.00 · 41.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.1006
eV/atom
Corrected total energy
-61.7956
eV
Raw total energy
-61.7956
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
11.1429
Total magnetisation
4.5571
μB

Additional Information

Prototype ID

A2B5C5_141_spg2

Decomposition

PdAu5 VPd2

Computed at

2023-06-19 08:02:26.787506

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: agm005663131).

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 agm005663131
data_agm005663131
_cell_length_a     4.94273
_cell_length_b     4.94779
_cell_length_c     11.00208
_cell_angle_alpha  68.49069
_cell_angle_beta   58.21991
_cell_angle_gamma  59.39156
_cell_volume       195.06286
_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 0.92023 0.40720 0.74309 1.00000
  V2 V 0.07977 0.59280 0.25691 1.00000
  Pd1 Pd 0.83870 0.82532 0.49596 1.00000
  Pd2 Pd 0.25598 0.74678 0.74870 1.00000
  Pd3 Pd 0.74402 0.25322 0.25130 1.00000
  Pd4 Pd 0.16130 0.17468 0.50404 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.33145 0.33950 0.00189 1.00000
  Au3 Au 0.41484 0.92436 0.25178 1.00000
  Au4 Au 0.58516 0.07564 0.74822 1.00000
  Au5 Au 0.66855 0.66050 0.99811 1.00000
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