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NdH11Pd5

Alexandria ALEX

Alex-ID: agm006520331 · Space group: P1 (#1)

Basic Information

Formula
NdH11Pd5
Alex-ID
agm006520331
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
165.24
ų
Cell a
5.3149
Å
Cell b
5.8368
Å
Cell c
6.3517
Å
α angle
119.17
°
β angle
100.46
°
γ angle
95.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdH11Pd5
Nd
1.00 · 5.9%
H
11.00 · 64.7%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.2192
eV/atom
Corrected total energy
-70.1002
eV
Raw total energy
-70.1002
eV

Electronic Structure

Indirect band gap
0.0943
eV
Direct band gap
0.2337
eV
DOS at Fermi level
1.2933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_339_spg1

Decomposition

Nd(H3Pd2)2 NdH4Pd H4Pd

Computed at

2024-02-26 10:34:18

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: agm006520331).

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 agm006520331
data_agm006520331
_cell_length_a     5.31491
_cell_length_b     5.83683
_cell_length_c     6.35171
_cell_angle_alpha  119.17321
_cell_angle_beta   100.45932
_cell_angle_gamma  95.50628
_cell_volume       165.24074
_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 0.07879 0.99368 0.05917 1.00000
  H1 H 0.77702 0.62170 0.70383 1.00000
  H2 H 0.31194 0.52788 0.49066 1.00000
  H3 H 0.26272 0.26646 0.91936 1.00000
  H4 H 0.68923 0.65376 0.07273 1.00000
  H5 H 0.57607 0.12187 0.66334 1.00000
  H6 H 0.30620 0.85157 0.31162 1.00000
  H7 H 0.56867 0.99757 0.00398 1.00000
  H8 H 0.93894 0.40298 0.17515 1.00000
  H9 H 0.16554 0.57669 0.79128 1.00000
  H10 H 0.92260 0.85725 0.54218 1.00000
  H11 H 0.94580 0.17922 0.46876 1.00000
  Pd1 Pd 0.49297 0.63244 0.80057 1.00000
  Pd2 Pd 0.60586 0.31147 0.03801 1.00000
  Pd3 Pd 0.65440 0.92693 0.36929 1.00000
  Pd4 Pd 0.21996 0.06233 0.58944 1.00000
  Pd5 Pd 0.98331 0.51621 0.50063 1.00000
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