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Al5NiH11

Alexandria ALEX

Alex-ID: agm006579082 · Space group: P1 (#1)

Basic Information

Formula
Al5NiH11
Alex-ID
agm006579082
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.30
ų
Cell a
4.6832
Å
Cell b
5.7364
Å
Cell c
6.5614
Å
α angle
90.77
°
β angle
95.96
°
γ angle
104.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5NiH11
Al
5.00 · 29.4%
Ni
1.00 · 5.9%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.0409
eV/atom
Corrected total energy
-60.8442
eV
Raw total energy
-60.8442
eV

Electronic Structure

Indirect band gap
1.0355
eV
Direct band gap
1.5499
eV
DOS at Fermi level
-0.0074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_427_spg1

Decomposition

Al4Ni3 AlH3

Computed at

2025-05-26 11:18:47

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: agm006579082).

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 agm006579082
data_agm006579082
_cell_length_a     4.68324
_cell_length_b     5.73642
_cell_length_c     6.56141
_cell_angle_alpha  90.76609
_cell_angle_beta   95.96456
_cell_angle_gamma  104.87029
_cell_volume       169.29938
_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 0.22336 0.31344 0.69442 1.00000
  Al2 Al 0.73854 0.74516 0.24529 1.00000
  Al3 Al 0.12169 0.32434 0.29675 1.00000
  Al4 Al 0.86771 0.75455 0.72518 1.00000
  Al5 Al 0.52556 0.96931 0.94184 1.00000
  Ni1 Ni 0.09189 0.07568 0.98238 1.00000
  H1 H 0.61978 0.99897 0.24794 1.00000
  H2 H 0.54508 0.86406 0.68893 1.00000
  H3 H 0.60900 0.46596 0.70991 1.00000
  H4 H 0.41714 0.58895 0.34052 1.00000
  H5 H 0.85735 0.47862 0.22416 1.00000
  H6 H 0.11923 0.57139 0.75750 1.00000
  H7 H 0.94983 0.80360 0.48213 1.00000
  H8 H 0.52860 0.67853 0.00321 1.00000
  H9 H 0.34578 0.28316 0.08922 1.00000
  H10 H 0.08808 0.86775 0.13390 1.00000
  H11 H 0.85137 0.21653 0.93673 1.00000
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