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VZn2H8Pd

Alexandria ALEX

Alex-ID: agm007406933 · Space group: P-1 (#2)

Basic Information

Formula
VZn2H8Pd
Alex-ID
agm007406933
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
99.57
ų
Cell a
4.5825
Å
Cell b
5.5373
Å
Cell c
5.2274
Å
α angle
91.69
°
β angle
57.75
°
γ angle
68.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn2H8Pd
V
1.00 · 8.3%
Zn
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2020
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-42.5363
eV
Raw total energy
-42.5363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
0.9322
Total magnetisation
1.6775
μB

Additional Information

Prototype ID

ABC2D8_1116_spg2

Decomposition

Zn2Pd VH2 H2

Computed at

2024-02-09 02:21:25

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: agm007406933).

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 agm007406933
data_agm007406933
_cell_length_a     4.58250
_cell_length_b     5.53734
_cell_length_c     5.22743
_cell_angle_alpha  91.68606
_cell_angle_beta   57.74745
_cell_angle_gamma  68.09286
_cell_volume       99.56603
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.28444 0.35252 0.09768 1.00000
  Zn2 Zn 0.71556 0.64748 0.90232 1.00000
  H1 H 0.01716 0.82050 0.70879 1.00000
  H2 H 0.51043 0.19845 0.30653 1.00000
  H3 H 0.98284 0.17950 0.29121 1.00000
  H4 H 0.82963 0.63941 0.29019 1.00000
  H5 H 0.17037 0.36059 0.70981 1.00000
  H6 H 0.34620 0.66268 0.26890 1.00000
  H7 H 0.65380 0.33732 0.73110 1.00000
  H8 H 0.48957 0.80155 0.69347 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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