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ZrNb(H4Pd)2

Alexandria ALEX

Alex-ID: agm007398573 · Space group: C2/m (#12)

Basic Information

Formula
ZrNb(H4Pd)2
Alex-ID
agm007398573
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.97
ų
Cell a
5.4089
Å
Cell b
5.4089
Å
Cell c
5.2965
Å
α angle
75.47
°
β angle
75.47
°
γ angle
39.99
°

Composition

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

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-56.9235
eV
Raw total energy
-56.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Zr(NbH3)2 ZrH3Pd ZrPd3 H4Pd

Computed at

2024-10-14 17:49:37.181900

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: agm007398573).

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 agm007398573
data_agm007398573
_cell_length_a     5.40891
_cell_length_b     5.40891
_cell_length_c     5.29645
_cell_angle_alpha  75.47102
_cell_angle_beta   75.47102
_cell_angle_gamma  39.99087
_cell_volume       95.96978
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07734 0.07734 0.58554 1.00000
  H2 H 0.85277 0.41803 0.18376 1.00000
  H3 H 0.92266 0.92266 0.41446 1.00000
  H4 H 0.41803 0.85277 0.18376 1.00000
  H5 H 0.58197 0.14723 0.81624 1.00000
  H6 H 0.42896 0.42896 0.18492 1.00000
  H7 H 0.57104 0.57104 0.81508 1.00000
  H8 H 0.14723 0.58197 0.81624 1.00000
  Pd1 Pd 0.24195 0.24195 0.30325 1.00000
  Pd2 Pd 0.75805 0.75805 0.69675 1.00000
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