Navigation

HEAS Data Platform · Materials Science Database

VCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007169633 · Space group: P-1 (#2)

Basic Information

Formula
VCd(H4Pd)2
Alex-ID
agm007169633
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.07
ų
Cell a
4.8809
Å
Cell b
5.3558
Å
Cell c
4.6955
Å
α angle
73.02
°
β angle
89.64
°
γ angle
100.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCd(H4Pd)2
V
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2345
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-45.7350
eV
Raw total energy
-45.7350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
4.6136
Total magnetisation
1.8225
μB

Additional Information

Prototype ID

ABC2D8_310_spg2

Decomposition

H4Pd CdPd VH2 H2

Computed at

2024-01-28 18:42:04.898905

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: agm007169633).

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 agm007169633
data_agm007169633
_cell_length_a     4.88090
_cell_length_b     5.35575
_cell_length_c     4.69551
_cell_angle_alpha  73.01559
_cell_angle_beta   89.64005
_cell_angle_gamma  100.80333
_cell_volume       115.06691
_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 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.68063 0.11059 0.35031 1.00000
  H2 H 0.68977 0.56157 0.27298 1.00000
  H3 H 0.31937 0.88941 0.64969 1.00000
  H4 H 0.85848 0.73384 0.66257 1.00000
  H5 H 0.14152 0.26616 0.33743 1.00000
  H6 H 0.74751 0.23334 0.77212 1.00000
  H7 H 0.25249 0.76666 0.22788 1.00000
  H8 H 0.31023 0.43843 0.72702 1.00000
  Pd1 Pd 0.44827 0.23610 0.53818 1.00000
  Pd2 Pd 0.55173 0.76390 0.46182 1.00000
Get direct link