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VPd5

Alexandria ALEX

Alex-ID: agm069130271 · Space group: P6/mmm (#191)

Basic Information

Formula
VPd5
Alex-ID
agm069130271
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
92.52
ų
Cell a
4.4674
Å
Cell b
4.4674
Å
Cell c
5.3527
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPd5
V
1.00 · 16.7%
Pd
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1845
eV/atom
Formation energy
-0.0181
eV/atom
Corrected total energy
-35.1912
eV
Raw total energy
-35.1912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4123
Total magnetisation
1.4094
μB

Additional Information

Prototype ID

AB5_1590_spg8

Decomposition

VPd5

Computed at

2025-04-03 20:25:40

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: agm069130271).

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 agm069130271
data_agm069130271
_cell_length_a     4.46742
_cell_length_b     4.46742
_cell_length_c     5.35269
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.51565
_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 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.24862 1.00000
  Pd3 Pd 0.66667 0.33333 0.75138 1.00000
  Pd4 Pd 0.33333 0.66667 0.75138 1.00000
  Pd5 Pd 0.66667 0.33333 0.24862 1.00000
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