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V2(Pd2Au)3

Alexandria ALEX

Alex-ID: agm005613640 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
V2(Pd2Au)3
Alex-ID
agm005613640
Elements
3
Sites
22
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
366.70
ų
Cell a
4.8770
Å
Cell b
4.8793
Å
Cell c
18.4532
Å
α angle
97.67
°
β angle
82.41
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2(Pd2Au)3
V
4.00 · 18.2%
Pd
12.00 · 54.5%
Au
6.00 · 27.3%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-118.5162
eV
Raw total energy
-118.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
12.6684
Total magnetisation
5.7189
μB

Additional Information

Prototype ID

A2B3C6_295_spg193

Decomposition

PdAu2 VPd6Au VPd2

Computed at

2023-06-13 03:25:46.225288

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: agm005613640).

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 agm005613640
data_agm005613640
_cell_length_a     4.87704
_cell_length_b     4.87934
_cell_length_c     18.45322
_cell_angle_alpha  97.66912
_cell_angle_beta   82.40636
_cell_angle_gamma  60.01557
_cell_volume       366.70017
_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 0.33364 0.83342 1.00000 1.00000
  V2 V 0.83294 0.33342 0.50000 1.00000
  V3 V 0.66636 0.16658 0.00000 1.00000
  V4 V 0.16706 0.66658 0.50000 1.00000
  Pd1 Pd 0.11076 0.71819 0.88909 1.00000
  Pd2 Pd 0.43961 0.06020 0.88916 1.00000
  Pd3 Pd 0.78187 0.38908 0.88914 1.00000
  Pd4 Pd 0.28196 0.21819 0.38909 1.00000
  Pd5 Pd 0.93991 0.88909 0.38914 1.00000
  Pd6 Pd 0.61103 0.56020 0.38916 1.00000
  Pd7 Pd 0.88924 0.28181 0.11091 1.00000
  Pd8 Pd 0.56039 0.93980 0.11084 1.00000
  Pd9 Pd 0.21813 0.61092 0.11086 1.00000
  Pd10 Pd 0.71804 0.78181 0.61091 1.00000
  Pd11 Pd 0.06009 0.11091 0.61086 1.00000
  Pd12 Pd 0.38897 0.43980 0.61084 1.00000
  Au1 Au 0.24896 0.91612 0.75001 1.00000
  Au2 Au 0.58283 0.25000 0.75000 1.00000
  Au3 Au 0.91509 0.58388 0.74999 1.00000
  Au4 Au 0.08491 0.41612 0.25001 1.00000
  Au5 Au 0.75104 0.08388 0.24999 1.00000
  Au6 Au 0.41717 0.75000 0.25000 1.00000
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