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VCu4Pd9

Alexandria ALEX

Alex-ID: agm006046941 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
VCu4Pd9
Alex-ID
agm006046941
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
408.22
ų
Cell a
8.2464
Å
Cell b
7.5605
Å
Cell c
7.5605
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCu4Pd9
V
2.00 · 7.1%
Cu
8.00 · 28.6%
Pd
18.00 · 64.3%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.1015
eV/atom
Corrected total energy
-147.8292
eV
Raw total energy
-147.8292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
10.9344
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Cu7Pd5 VPd8 V(CuPd3)2

Computed at

2023-08-07 11:15:30.770553

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: agm006046941).

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 agm006046941
data_agm006046941
_cell_length_a     8.24640
_cell_length_b     7.56049
_cell_length_c     7.56049
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       408.22061
_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 0.25000 0.66667 0.33333 1.00000
  V2 V 0.75000 0.33333 0.66667 1.00000
  Cu1 Cu 0.25000 0.10907 0.21813 1.00000
  Cu2 Cu 0.25000 0.10907 0.89093 1.00000
  Cu3 Cu 0.25000 0.78187 0.89093 1.00000
  Cu4 Cu 0.75000 0.89093 0.78187 1.00000
  Cu5 Cu 0.75000 0.89093 0.10907 1.00000
  Cu6 Cu 0.75000 0.21813 0.10907 1.00000
  Cu7 Cu 0.00000 0.00000 0.00000 1.00000
  Cu8 Cu 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.03997 0.79629 0.59258 1.00000
  Pd2 Pd 0.03997 0.79629 0.20371 1.00000
  Pd3 Pd 0.03997 0.40742 0.20371 1.00000
  Pd4 Pd 0.96003 0.20371 0.40742 1.00000
  Pd5 Pd 0.96003 0.20371 0.79629 1.00000
  Pd6 Pd 0.96003 0.59258 0.79629 1.00000
  Pd7 Pd 0.53997 0.20371 0.40742 1.00000
  Pd8 Pd 0.53997 0.20371 0.79629 1.00000
  Pd9 Pd 0.53997 0.59258 0.79629 1.00000
  Pd10 Pd 0.46003 0.79629 0.59258 1.00000
  Pd11 Pd 0.46003 0.79629 0.20371 1.00000
  Pd12 Pd 0.46003 0.40742 0.20371 1.00000
  Pd13 Pd 0.25000 0.46695 0.93389 1.00000
  Pd14 Pd 0.25000 0.46695 0.53305 1.00000
  Pd15 Pd 0.25000 0.06611 0.53305 1.00000
  Pd16 Pd 0.75000 0.53305 0.06611 1.00000
  Pd17 Pd 0.75000 0.53305 0.46695 1.00000
  Pd18 Pd 0.75000 0.93389 0.46695 1.00000
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