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AlNiH6Pb

Alexandria ALEX

Alex-ID: agm007665980 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
AlNiH6Pb
Alex-ID
agm007665980
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
100.53
ų
Cell a
4.2266
Å
Cell b
4.2266
Å
Cell c
6.3851
Å
α angle
88.25
°
β angle
91.75
°
γ angle
62.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiH6Pb
Al
1.00 · 11.1%
Ni
1.00 · 11.1%
H
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
0.0278
eV/atom
Corrected total energy
-32.4256
eV
Raw total energy
-32.4256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_205_spg187

Decomposition

AlNi H6Pb

Computed at

2025-05-27 00:39:22

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: agm007665980).

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 agm007665980
data_agm007665980
_cell_length_a     4.22659
_cell_length_b     4.22659
_cell_length_c     6.38510
_cell_angle_alpha  88.24531
_cell_angle_beta   91.75469
_cell_angle_gamma  61.99513
_cell_volume       100.52976
_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
  Al1 Al 0.63735 0.63735 0.50000 1.00000
  Ni1 Ni 0.29992 0.29992 0.50000 1.00000
  H1 H 0.32348 0.98536 0.66119 1.00000
  H2 H 0.31246 0.58662 0.33426 1.00000
  H3 H 0.00783 0.57504 0.66360 1.00000
  H4 H 0.57504 0.00783 0.33640 1.00000
  H5 H 0.98536 0.32348 0.33881 1.00000
  H6 H 0.58662 0.31246 0.66574 1.00000
  Pb1 Pb 0.27542 0.27542 0.00000 1.00000
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