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Al7NiH12

Alexandria ALEX

Alex-ID: agm007351379 · Space group: R-3m (#166)

Basic Information

Formula
Al7NiH12
Alex-ID
agm007351379
Elements
3
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.91
ų
Cell a
5.8186
Å
Cell b
5.8186
Å
Cell c
5.8186
Å
α angle
88.99
°
β angle
88.99
°
γ angle
88.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al7NiH12
Al
7.00 · 35.0%
Ni
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
0.1450
eV/atom
Corrected total energy
-67.9785
eV
Raw total energy
-67.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7181
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB7C12_57_spg148

Decomposition

Al3Ni AlH3

Computed at

2024-02-09 03:29:33

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: agm007351379).

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 agm007351379
data_agm007351379
_cell_length_a     5.81862
_cell_length_b     5.81862
_cell_length_c     5.81862
_cell_angle_alpha  88.99399
_cell_angle_beta   88.99399
_cell_angle_gamma  88.99399
_cell_volume       196.90721
_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 0.67719 0.10078 0.67671 1.00000
  Al2 Al 0.32329 0.32281 0.89922 1.00000
  Al3 Al 0.89922 0.32329 0.32281 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
  Al5 Al 0.10078 0.67671 0.67719 1.00000
  Al6 Al 0.67671 0.67719 0.10078 1.00000
  Al7 Al 0.32281 0.89922 0.32329 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.28706 0.99764 0.99901 1.00000
  H2 H 0.00099 0.71294 0.00236 1.00000
  H3 H 0.14838 0.41305 0.41215 1.00000
  H4 H 0.58785 0.85162 0.58695 1.00000
  H5 H 0.00236 0.00099 0.71294 1.00000
  H6 H 0.58695 0.58785 0.85162 1.00000
  H7 H 0.41305 0.41215 0.14838 1.00000
  H8 H 0.99764 0.99901 0.28706 1.00000
  H9 H 0.41215 0.14838 0.41305 1.00000
  H10 H 0.85162 0.58695 0.58785 1.00000
  H11 H 0.99901 0.28706 0.99764 1.00000
  H12 H 0.71294 0.00236 0.00099 1.00000
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