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NbZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007446581 · Space group: C2/m (#12)

Basic Information

Formula
NbZn(H4Pd)2
Alex-ID
agm007446581
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.23
ų
Cell a
4.5221
Å
Cell b
5.1807
Å
Cell c
5.3750
Å
α angle
82.33
°
β angle
90.42
°
γ angle
115.75
°

Composition

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

Energy & Stability

Energy above hull
0.1630
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-48.2857
eV
Raw total energy
-48.2857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_23_spg2

Decomposition

NbH2 H4Pd ZnPd H2

Computed at

2025-05-27 09:15:57

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: agm007446581).

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 agm007446581
data_agm007446581
_cell_length_a     4.52214
_cell_length_b     5.18072
_cell_length_c     5.37501
_cell_angle_alpha  82.32662
_cell_angle_beta   90.41546
_cell_angle_gamma  115.74792
_cell_volume       112.22514
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.90203 0.28200 0.16343 1.00000
  H2 H 0.38921 0.28365 0.15664 1.00000
  H3 H 0.65950 0.81180 0.27958 1.00000
  H4 H 0.09797 0.71800 0.83657 1.00000
  H5 H 0.34050 0.18820 0.72042 1.00000
  H6 H 0.61079 0.71635 0.84336 1.00000
  H7 H 0.84211 0.18674 0.72092 1.00000
  H8 H 0.15789 0.81326 0.27908 1.00000
  Pd1 Pd 0.29922 0.59505 0.12413 1.00000
  Pd2 Pd 0.70078 0.40495 0.87587 1.00000
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