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NdH7Pd4

Alexandria ALEX

Alex-ID: agm007336160 · Space group: P1 (#1)

Basic Information

Formula
NdH7Pd4
Alex-ID
agm007336160
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.54
ų
Cell a
3.9457
Å
Cell b
5.2748
Å
Cell c
7.7737
Å
α angle
70.82
°
β angle
60.28
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH7Pd4
Nd
1.00 · 8.3%
H
7.00 · 58.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.2769
eV/atom
Corrected total energy
-51.5451
eV
Raw total energy
-51.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1085
eV
DOS at Fermi level
2.6968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_909_spg5

Decomposition

Nd(H3Pd2)2 NdH4Pd H4Pd

Computed at

2024-05-14 01:21:09.777207

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: agm007336160).

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 agm007336160
data_agm007336160
_cell_length_a     3.94570
_cell_length_b     5.27479
_cell_length_c     7.77373
_cell_angle_alpha  70.82286
_cell_angle_beta   60.28084
_cell_angle_gamma  68.47957
_cell_volume       128.54480
_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 0.99675 0.92091 0.03534 1.00000
  H1 H 0.76910 0.16158 0.56728 1.00000
  H2 H 0.32850 0.88770 0.39828 1.00000
  H3 H 0.59363 0.25695 0.27249 1.00000
  H4 H 0.40657 0.75154 0.70832 1.00000
  H5 H 0.99920 0.43305 0.76900 1.00000
  H6 H 0.61086 0.02678 0.86748 1.00000
  H7 H 0.90790 0.56082 0.31967 1.00000
  Pd1 Pd 0.89082 0.81152 0.68628 1.00000
  Pd2 Pd 0.09458 0.20736 0.29324 1.00000
  Pd3 Pd 0.52630 0.38016 0.76360 1.00000
  Pd4 Pd 0.37577 0.60162 0.31902 1.00000
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