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V(H2Pd)2

Alexandria ALEX

Alex-ID: agm096573602 · Space group: Pm (#6)

Basic Information

Formula
V(H2Pd)2
Alex-ID
agm096573602
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
62.27
ų
Cell a
2.8081
Å
Cell b
4.4517
Å
Cell c
4.9823
Å
α angle
88.79
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(H2Pd)2
V
1.00 · 14.3%
H
4.00 · 57.1%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.0388
eV/atom
Corrected total energy
-32.7346
eV
Raw total energy
-32.7346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_111_spg111

Decomposition

HPd VH2

Computed at

2025-04-10 19:48:26

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: agm096573602).

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 agm096573602
data_agm096573602
_cell_length_a     2.80810
_cell_length_b     4.45172
_cell_length_c     4.98226
_cell_angle_alpha  88.78648
_cell_angle_beta   90.00882
_cell_angle_gamma  89.99876
_cell_volume       62.26860
_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 0.00012 0.48541 0.92560 1.00000
  H1 H 0.50009 0.37941 0.69040 1.00000
  H2 H 0.99997 0.38518 0.25233 1.00000
  H3 H 0.99969 0.80754 0.55738 1.00000
  H4 H 0.50023 0.51061 0.13396 1.00000
  Pd1 Pd 0.00013 0.96040 0.21001 1.00000
  Pd2 Pd 0.49978 0.97145 0.73031 1.00000
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