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NdH12Pd5

Alexandria ALEX

Alex-ID: agm006548622 · Space group: P-1 (#2)

Basic Information

Formula
NdH12Pd5
Alex-ID
agm006548622
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
174.43
ų
Cell a
4.9041
Å
Cell b
4.2786
Å
Cell c
10.0217
Å
α angle
91.62
°
β angle
123.29
°
γ angle
94.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH12Pd5
Nd
1.00 · 5.6%
H
12.00 · 66.7%
Pd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0759
eV/atom
Formation energy
-0.1968
eV/atom
Corrected total energy
-73.1567
eV
Raw total energy
-73.1567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9428
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_236_spg2

Decomposition

Nd(H3Pd2)2 NdH4Pd H4Pd

Computed at

2024-02-26 10:35:35

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: agm006548622).

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 agm006548622
data_agm006548622
_cell_length_a     4.90413
_cell_length_b     4.27856
_cell_length_c     10.02171
_cell_angle_alpha  91.61545
_cell_angle_beta   123.29484
_cell_angle_gamma  94.84727
_cell_volume       174.43319
_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 0.50000 0.50000 1.00000
  H1 H 0.98980 0.66678 0.27301 1.00000
  H2 H 0.01020 0.33322 0.72699 1.00000
  H3 H 0.95334 0.85818 0.81678 1.00000
  H4 H 0.04666 0.14182 0.18322 1.00000
  H5 H 0.30895 0.75451 0.14827 1.00000
  H6 H 0.69105 0.24549 0.85173 1.00000
  H7 H 0.74756 0.99221 0.36041 1.00000
  H8 H 0.25244 0.00779 0.63959 1.00000
  H9 H 0.53907 0.72991 0.51698 1.00000
  H10 H 0.46093 0.27009 0.48302 1.00000
  H11 H 0.61350 0.81810 0.96844 1.00000
  H12 H 0.38650 0.18190 0.03156 1.00000
  Pd1 Pd 0.36719 0.90349 0.33850 1.00000
  Pd2 Pd 0.63281 0.09651 0.66150 1.00000
  Pd3 Pd 0.31929 0.07380 0.83372 1.00000
  Pd4 Pd 0.68071 0.92620 0.16628 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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