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NdZn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007170948 · Space group: P1 (#1)

Basic Information

Formula
NdZn(H4Pd)2
Alex-ID
agm007170948
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
129.67
ų
Cell a
4.4487
Å
Cell b
4.6151
Å
Cell c
6.3272
Å
α angle
89.90
°
β angle
92.78
°
γ angle
87.89
°

Composition

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

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.2146
eV/atom
Corrected total energy
-44.9297
eV
Raw total energy
-44.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_493_spg2

Decomposition

NdH4Pd ZnPd H2

Computed at

2025-05-27 09:24:44

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: agm007170948).

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 agm007170948
data_agm007170948
_cell_length_a     4.44870
_cell_length_b     4.61512
_cell_length_c     6.32725
_cell_angle_alpha  89.89547
_cell_angle_beta   92.77664
_cell_angle_gamma  87.88873
_cell_volume       129.66504
_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
  Nd1 Nd 0.07278 0.51443 0.48921 1.00000
  Zn1 Zn 0.10038 0.01327 0.90290 1.00000
  H1 H 0.33311 0.30235 0.78324 1.00000
  H2 H 0.82974 0.29658 0.79362 1.00000
  H3 H 0.57364 0.66640 0.35626 1.00000
  H4 H 0.57136 0.21006 0.42598 1.00000
  H5 H 0.34865 0.76592 0.74502 1.00000
  H6 H 0.16433 0.23961 0.16222 1.00000
  H7 H 0.83804 0.76335 0.77541 1.00000
  H8 H 0.19399 0.72292 0.11209 1.00000
  Pd1 Pd 0.58960 0.04319 0.69377 1.00000
  Pd2 Pd 0.38436 0.96192 0.26027 1.00000
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