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Nd2HPd7

Alexandria ALEX

Alex-ID: agm007437101 · Space group: C2/m (#12)

Basic Information

Formula
Nd2HPd7
Alex-ID
agm007437101
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.92
ų
Cell a
5.5752
Å
Cell b
5.5752
Å
Cell c
7.1506
Å
α angle
67.84
°
β angle
67.84
°
γ angle
62.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HPd7
Nd
2.00 · 20.0%
H
1.00 · 10.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-0.5847
eV/atom
Corrected total energy
-54.9810
eV
Raw total energy
-54.9810
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_266_spg139

Decomposition

Nd2HPd6 Nd2H3Pd17 Nd4HPd12

Computed at

2024-06-24 12:10:10.266305

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: agm007437101).

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 agm007437101
data_agm007437101
_cell_length_a     5.57522
_cell_length_b     5.57522
_cell_length_c     7.15055
_cell_angle_alpha  67.83678
_cell_angle_beta   67.83678
_cell_angle_gamma  62.50409
_cell_volume       176.92130
_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 0.23856 0.23856 0.33375 1.00000
  Nd2 Nd 0.76144 0.76144 0.66625 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.79162 0.79162 0.21232 1.00000
  Pd3 Pd 0.80376 0.31563 0.15123 1.00000
  Pd4 Pd 0.31563 0.80376 0.15123 1.00000
  Pd5 Pd 0.68437 0.19624 0.84877 1.00000
  Pd6 Pd 0.19624 0.68437 0.84877 1.00000
  Pd7 Pd 0.20838 0.20838 0.78768 1.00000
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