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NiH6Pb2Au

Alexandria ALEX

Alex-ID: agm007404531 · Space group: C2/m (#12)

Basic Information

Formula
NiH6Pb2Au
Alex-ID
agm007404531
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.05
ų
Cell a
4.8060
Å
Cell b
4.8060
Å
Cell c
6.1142
Å
α angle
71.32
°
β angle
108.68
°
γ angle
85.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiH6Pb2Au
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Pb
2.00 · 20.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1986
eV/atom
Formation energy
0.1272
eV/atom
Corrected total energy
-34.6439
eV
Raw total energy
-34.6439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_41_spg1

Decomposition

Pb2Au H6Pb NiH PbAu

Computed at

2025-05-27 19:54:46

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: agm007404531).

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 agm007404531
data_agm007404531
_cell_length_a     4.80605
_cell_length_b     4.80605
_cell_length_c     6.11422
_cell_angle_alpha  71.32332
_cell_angle_beta   108.67668
_cell_angle_gamma  85.32883
_cell_volume       124.05281
_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 0.95018 0.04982 0.00008 1.00000
  H1 H 0.66982 0.33018 0.90145 1.00000
  H2 H 0.93878 0.06122 0.74145 1.00000
  H3 H 0.23004 0.76996 0.09768 1.00000
  H4 H 0.71426 0.81402 0.99975 1.00000
  H5 H 0.96068 0.03932 0.25834 1.00000
  H6 H 0.18598 0.28574 0.99975 1.00000
  Pb1 Pb 0.94737 0.55192 0.49978 1.00000
  Pb2 Pb 0.44808 0.05263 0.49978 1.00000
  Au1 Au 0.44982 0.55018 0.99935 1.00000
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