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AlNi11

Alexandria ALEX

Alex-ID: agm061496779 · Space group: P-1 (#2)

Basic Information

Formula
AlNi11
Alex-ID
agm061496779
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
132.18
ų
Cell a
4.9985
Å
Cell b
5.5731
Å
Cell c
5.5914
Å
α angle
84.18
°
β angle
63.54
°
γ angle
103.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNi11
Al
1.00 · 8.3%
Ni
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-68.9126
eV
Raw total energy
-68.9126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.1651
Total magnetisation
5.3910
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

AlNi3 Ni

Computed at

2024-11-09 10:35:58.652003

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: agm061496779).

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 agm061496779
data_agm061496779
_cell_length_a     4.99850
_cell_length_b     5.57315
_cell_length_c     5.59140
_cell_angle_alpha  84.17588
_cell_angle_beta   63.53508
_cell_angle_gamma  103.00697
_cell_volume       132.17605
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50232 0.33302 0.66374 1.00000
  Ni2 Ni 0.49768 0.66698 0.33626 1.00000
  Ni3 Ni 0.25045 0.66335 0.83278 1.00000
  Ni4 Ni 0.74955 0.33665 0.16722 1.00000
  Ni5 Ni 0.25119 0.99977 0.49774 1.00000
  Ni6 Ni 0.74881 0.00023 0.50226 1.00000
  Ni7 Ni 0.00178 0.66771 0.33273 1.00000
  Ni8 Ni 0.99822 0.33229 0.66727 1.00000
  Ni9 Ni 0.74852 0.66406 0.83252 1.00000
  Ni10 Ni 0.50000 0.00000 0.00000 1.00000
  Ni11 Ni 0.25148 0.33594 0.16748 1.00000
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