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NiH7Pd2Pb

Alexandria ALEX

Alex-ID: agm006772575 · Space group: I-4m2 (#119)

Basic Information

Formula
NiH7Pd2Pb
Alex-ID
agm006772575
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
103.98
ų
Cell a
3.6777
Å
Cell b
3.6777
Å
Cell c
8.1140
Å
α angle
76.93
°
β angle
103.07
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH7Pd2Pb
Ni
1.00 · 9.1%
H
7.00 · 63.6%
Pd
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-42.4053
eV
Raw total energy
-42.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_241_spg119

Decomposition

Ni3H4 NiH4 H2Pd3Pb H6Pb

Computed at

2025-05-27 06:09:48

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: agm006772575).

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 agm006772575
data_agm006772575
_cell_length_a     3.67766
_cell_length_b     3.67766
_cell_length_c     8.11397
_cell_angle_alpha  76.93041
_cell_angle_beta   103.06959
_cell_angle_gamma  89.96794
_cell_volume       103.97648
_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
  Ni1 Ni 0.24713 0.24713 0.00000 1.00000
  H1 H 0.35561 0.14198 0.21422 1.00000
  H2 H 0.99913 0.99913 0.50000 1.00000
  H3 H 0.14198 0.35561 0.78578 1.00000
  H4 H 0.23569 0.76483 0.97533 1.00000
  H5 H 0.87305 0.62355 0.25093 1.00000
  H6 H 0.76483 0.23569 0.02467 1.00000
  H7 H 0.62355 0.87305 0.74907 1.00000
  Pd1 Pd 0.11938 0.87814 0.73988 1.00000
  Pd2 Pd 0.87814 0.11938 0.26012 1.00000
  Pb1 Pb 0.49901 0.49901 0.50000 1.00000
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