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ZrV(H4Pd)2

Alexandria ALEX

Alex-ID: agm007617772 · Space group: Cm (#8)

Basic Information

Formula
ZrV(H4Pd)2
Alex-ID
agm007617772
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.74
ų
Cell a
3.2311
Å
Cell b
5.2092
Å
Cell c
6.2201
Å
α angle
80.86
°
β angle
74.92
°
γ angle
71.90
°

Composition

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

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.1982
eV/atom
Corrected total energy
-56.3488
eV
Raw total energy
-56.3488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
1.5997
Total magnetisation
1.6757
μB

Additional Information

Prototype ID

ABC2D8_292_spg12

Decomposition

VH2 ZrH3Pd ZrPd3 H4Pd

Computed at

2025-05-28 05:59:52

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: agm007617772).

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 agm007617772
data_agm007617772
_cell_length_a     3.23113
_cell_length_b     5.20917
_cell_length_c     6.22011
_cell_angle_alpha  80.85769
_cell_angle_beta   74.92138
_cell_angle_gamma  71.89570
_cell_volume       95.73642
_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 0.69235 0.99493 0.74516 1.00000
  V1 V 0.47360 0.89024 0.28719 1.00000
  H1 H 0.86703 0.05492 0.33511 1.00000
  H2 H 0.44273 0.17702 0.06114 1.00000
  H3 H 0.10289 0.66273 0.25752 1.00000
  H4 H 0.21173 0.83648 0.86499 1.00000
  H5 H 0.00799 0.31543 0.79341 1.00000
  H6 H 0.26143 0.07412 0.52795 1.00000
  H7 H 0.68638 0.73036 0.02202 1.00000
  H8 H 0.46201 0.64204 0.55811 1.00000
  Pd1 Pd 0.84611 0.34051 0.09039 1.00000
  Pd2 Pd 0.06136 0.48060 0.52192 1.00000
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