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Al2NiH8

Alexandria ALEX

Alex-ID: agm006409790 · Space group: C2/m (#12)

Basic Information

Formula
Al2NiH8
Alex-ID
agm006409790
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.04
ų
Cell a
5.6423
Å
Cell b
5.6423
Å
Cell c
4.4316
Å
α angle
78.50
°
β angle
78.50
°
γ angle
109.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2NiH8
Al
2.00 · 18.2%
Ni
1.00 · 9.1%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.0364
eV/atom
Corrected total energy
-39.5931
eV
Raw total energy
-39.5931
eV

Electronic Structure

Indirect band gap
0.6135
eV
Direct band gap
0.6321
eV
DOS at Fermi level
-0.0538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_423_spg12

Decomposition

Al4Ni3 AlH9 AlNi

Computed at

2024-08-07 23:13:33.547746

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: agm006409790).

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 agm006409790
data_agm006409790
_cell_length_a     5.64228
_cell_length_b     5.64228
_cell_length_c     4.43164
_cell_angle_alpha  78.50346
_cell_angle_beta   78.50346
_cell_angle_gamma  109.25966
_cell_volume       125.04318
_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 0.70482 0.70482 0.98837 1.00000
  Al2 Al 0.29518 0.29518 0.01163 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  H1 H 0.98053 0.23862 0.29153 1.00000
  H2 H 0.76138 0.01947 0.70847 1.00000
  H3 H 0.26554 0.26554 0.66473 1.00000
  H4 H 0.37514 0.62486 0.00000 1.00000
  H5 H 0.73446 0.73446 0.33527 1.00000
  H6 H 0.23862 0.98053 0.29153 1.00000
  H7 H 0.01947 0.76138 0.70847 1.00000
  H8 H 0.62486 0.37514 0.00000 1.00000
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