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Zr2V(H4Pd)3

Alexandria ALEX

Alex-ID: agm006649907 · Space group: P1 (#1)

Basic Information

Formula
Zr2V(H4Pd)3
Alex-ID
agm006649907
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.35
ų
Cell a
5.7292
Å
Cell b
5.6962
Å
Cell c
5.8034
Å
α angle
89.05
°
β angle
117.09
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2V(H4Pd)3
Zr
2.00 · 11.1%
V
1.00 · 5.6%
H
12.00 · 66.7%
Pd
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.2528
eV/atom
Corrected total energy
-85.2207
eV
Raw total energy
-85.2207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1944
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D12_495_spg1

Decomposition

VH2 ZrH3Pd H4Pd

Computed at

2025-05-26 17:57:08

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: agm006649907).

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 agm006649907
data_agm006649907
_cell_length_a     5.72922
_cell_length_b     5.69619
_cell_length_c     5.80336
_cell_angle_alpha  89.05261
_cell_angle_beta   117.09456
_cell_angle_gamma  120.04406
_cell_volume       140.34857
_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
  Zr1 Zr 0.30261 0.70396 0.91351 1.00000
  Zr2 Zr 0.79353 0.44803 0.21129 1.00000
  V1 V 0.06973 0.04541 0.06470 1.00000
  H1 H 0.10674 0.90699 0.36004 1.00000
  H2 H 0.40411 0.43681 0.15689 1.00000
  H3 H 0.68262 0.69976 0.99160 1.00000
  H4 H 0.45967 0.07563 0.25827 1.00000
  H5 H 0.03912 0.71136 0.04638 1.00000
  H6 H 0.06638 0.25205 0.30974 1.00000
  H7 H 0.02424 0.25489 0.80825 1.00000
  H8 H 0.83478 0.84421 0.71922 1.00000
  H9 H 0.29735 0.08252 0.90721 1.00000
  H10 H 0.24480 0.66838 0.54580 1.00000
  H11 H 0.69892 0.07961 0.96209 1.00000
  H12 H 0.84773 0.50266 0.58439 1.00000
  Pd1 Pd 0.04861 0.06540 0.56357 1.00000
  Pd2 Pd 0.62115 0.15242 0.63023 1.00000
  Pd3 Pd 0.45791 0.56989 0.46682 1.00000
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