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V8H6Pd

Alexandria ALEX

Alex-ID: agm072141985 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
V8H6Pd
Alex-ID
agm072141985
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
138.65
ų
Cell a
5.1959
Å
Cell b
5.1959
Å
Cell c
5.1959
Å
α angle
94.89
°
β angle
94.89
°
γ angle
94.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8H6Pd
V
8.00 · 53.3%
H
6.00 · 40.0%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1023
eV/atom
Formation energy
-0.1437
eV/atom
Corrected total energy
-99.7359
eV
Raw total energy
-99.7359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.0565
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

VH V3H2 V3Pd2

Computed at

2024-10-06 09:43:48.794624

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: agm072141985).

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 agm072141985
data_agm072141985
_cell_length_a     5.19592
_cell_length_b     5.19592
_cell_length_c     5.19592
_cell_angle_alpha  94.88921
_cell_angle_beta   94.88921
_cell_angle_gamma  94.88921
_cell_volume       138.65286
_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 0.32491 0.32491 0.32491 1.00000
  V2 V 0.67509 0.67509 0.67509 1.00000
  V3 V 0.09488 0.45195 0.78107 1.00000
  V4 V 0.78107 0.09488 0.45195 1.00000
  V5 V 0.45195 0.78107 0.09488 1.00000
  V6 V 0.90512 0.54805 0.21893 1.00000
  V7 V 0.21893 0.90512 0.54805 1.00000
  V8 V 0.54805 0.21893 0.90512 1.00000
  H1 H 0.57072 0.47444 0.16429 1.00000
  H2 H 0.16429 0.57072 0.47444 1.00000
  H3 H 0.47444 0.16429 0.57072 1.00000
  H4 H 0.42928 0.52556 0.83571 1.00000
  H5 H 0.83571 0.42928 0.52556 1.00000
  H6 H 0.52556 0.83571 0.42928 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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