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Ni2H7Pb

Alexandria ALEX

Alex-ID: agm006199719 · Space group: P-1 (#2)

Basic Information

Formula
Ni2H7Pb
Alex-ID
agm006199719
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.18
ų
Cell a
10.5569
Å
Cell b
10.9947
Å
Cell c
9.6270
Å
α angle
22.61
°
β angle
17.20
°
γ angle
16.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2H7Pb
Pb
1.00 · 10.0%
Ni
2.00 · 20.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
0.1315
eV/atom
Corrected total energy
-36.6397
eV
Raw total energy
-36.6397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1012_spg2

Decomposition

H6Pb NiH Pb

Computed at

2023-11-24 22:22:17

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: agm006199719).

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 agm006199719
data_agm006199719
_cell_length_a     10.55690
_cell_length_b     10.99470
_cell_length_c     9.62701
_cell_angle_alpha  22.61361
_cell_angle_beta   17.20354
_cell_angle_gamma  16.63097
_cell_volume       94.18456
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.56835 0.62231 0.04720 1.00000
  Ni2 Ni 0.43165 0.37769 0.95280 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.06054 0.61584 0.59017 1.00000
  H3 H 0.52024 0.58443 0.29978 1.00000
  H4 H 0.47976 0.41557 0.70022 1.00000
  H5 H 0.92367 0.88185 0.92492 1.00000
  H6 H 0.07633 0.11814 0.07508 1.00000
  H7 H 0.93946 0.38416 0.40983 1.00000
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