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Nd(H3Pd)2

Alexandria ALEX

Alex-ID: agm006607261 · Space group: C2/m (#12)

Basic Information

Formula
Nd(H3Pd)2
Alex-ID
agm006607261
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.70
ų
Cell a
4.9265
Å
Cell b
4.9265
Å
Cell c
6.4120
Å
α angle
60.12
°
β angle
60.12
°
γ angle
47.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(H3Pd)2
Nd
1.00 · 11.1%
H
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.3530
eV/atom
Corrected total energy
-37.7730
eV
Raw total energy
-37.7730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.0421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3884_spg2

Decomposition

Nd(H3Pd2)2 NdH4Pd H4Pd

Computed at

2024-02-28 15:18:41.148936

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: agm006607261).

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 agm006607261
data_agm006607261
_cell_length_a     4.92645
_cell_length_b     4.92645
_cell_length_c     6.41197
_cell_angle_alpha  60.11833
_cell_angle_beta   60.11833
_cell_angle_gamma  47.10352
_cell_volume       95.69679
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.70436 0.70436 0.92872 1.00000
  H2 H 0.29564 0.29564 0.07128 1.00000
  H3 H 0.97744 0.97744 0.16284 1.00000
  H4 H 0.33055 0.33055 0.57373 1.00000
  H5 H 0.02256 0.02256 0.83716 1.00000
  H6 H 0.66945 0.66945 0.42627 1.00000
  Pd1 Pd 0.19078 0.19078 0.89326 1.00000
  Pd2 Pd 0.80922 0.80922 0.10674 1.00000
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