NdNi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007458103 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

NdNi(H4Pd)2

Alex-ID

agm007458103

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

104.46

Å³

Cell a

4.7114

Cell b

4.7114

Cell c

7.3520

α angle

54.30

β angle

54.30

γ angle

60.03

Composition

Element Composition (atomic fraction)

Composition Info

Formula

NdNi(H4Pd)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

Energy & Stability

Energy above hull

0.1328

eV/atom

Formation energy

-0.2326

eV/atom

Corrected total energy

-49.6504

Raw total energy

-49.6504

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.7336

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Nd(H3Pd2)2 NdH4Pd H4Pd Nd(NiH3)2

Computed at

2024-02-07 14:59:24

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: agm007458103).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007458103
data_agm007458103
_cell_length_a     4.71141
_cell_length_b     4.71141
_cell_length_c     7.35204
_cell_angle_alpha  54.30367
_cell_angle_beta   54.30367
_cell_angle_gamma  60.03482
_cell_volume       104.45932
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.49854 0.49854 0.42142 1.00000
  H2 H 0.83761 0.83761 0.95018 1.00000
  H3 H 0.50146 0.50146 0.57858 1.00000
  H4 H 0.16239 0.16239 0.04982 1.00000
  H5 H 0.35898 0.91778 0.76252 1.00000
  H6 H 0.64102 0.08222 0.23748 1.00000
  H7 H 0.91778 0.35898 0.76252 1.00000
  H8 H 0.08222 0.64102 0.23748 1.00000
  Pd1 Pd 0.45542 0.45542 0.84191 1.00000
  Pd2 Pd 0.54458 0.54458 0.15809 1.00000

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