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VPdF6

Alexandria ALEX

Alex-ID: agm070955422 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
VPdF6
Alex-ID
agm070955422
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
770.67
ų
Cell a
9.1683
Å
Cell b
9.1683
Å
Cell c
9.1683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VPdF6
V
4.00 · 12.5%
Pd
4.00 · 12.5%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0700
eV/atom
Formation energy
-2.3630
eV/atom
Corrected total energy
-166.9534
eV
Raw total energy
-160.2254
eV

Electronic Structure

Indirect band gap
1.2089
eV
Direct band gap
1.2089
eV
DOS at Fermi level
-0.0296
Total magnetisation
11.9981
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

VF4 PdF2

Computed at

2024-08-06 19:20:20.323298

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: agm070955422).

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 agm070955422
data_agm070955422
_cell_length_a     9.16831
_cell_length_b     9.16831
_cell_length_c     9.16831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.66816
_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 0.12500 0.12500 0.12500 1.00000
  V2 V 0.37500 0.87500 0.62500 1.00000
  V3 V 0.87500 0.62500 0.37500 1.00000
  V4 V 0.62500 0.37500 0.87500 1.00000
  Pd1 Pd 0.62500 0.62500 0.62500 1.00000
  Pd2 Pd 0.87500 0.37500 0.12500 1.00000
  Pd3 Pd 0.37500 0.12500 0.87500 1.00000
  Pd4 Pd 0.12500 0.87500 0.37500 1.00000
  F1 F 0.11146 0.33093 0.13175 1.00000
  F2 F 0.38854 0.66907 0.63175 1.00000
  F3 F 0.88854 0.83093 0.36825 1.00000
  F4 F 0.61146 0.16907 0.86825 1.00000
  F5 F 0.13175 0.11146 0.33093 1.00000
  F6 F 0.63175 0.38854 0.66907 1.00000
  F7 F 0.36825 0.88854 0.83093 1.00000
  F8 F 0.86825 0.61146 0.16907 1.00000
  F9 F 0.33093 0.13175 0.11146 1.00000
  F10 F 0.66907 0.63175 0.38854 1.00000
  F11 F 0.83093 0.36825 0.88854 1.00000
  F12 F 0.16907 0.86825 0.61146 1.00000
  F13 F 0.58093 0.86146 0.61825 1.00000
  F14 F 0.91907 0.13854 0.11825 1.00000
  F15 F 0.08093 0.63854 0.38175 1.00000
  F16 F 0.41907 0.36146 0.88175 1.00000
  F17 F 0.36146 0.88175 0.41907 1.00000
  F18 F 0.63854 0.38175 0.08093 1.00000
  F19 F 0.13854 0.11825 0.91907 1.00000
  F20 F 0.86146 0.61825 0.58093 1.00000
  F21 F 0.38175 0.08093 0.63854 1.00000
  F22 F 0.88175 0.41907 0.36146 1.00000
  F23 F 0.61825 0.58093 0.86146 1.00000
  F24 F 0.11825 0.91907 0.13854 1.00000
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