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Al2Ni6B

Alexandria ALEX

Alex-ID: agm002257166 · Space group: Fm-3m (#225)

Basic Information

Formula
Al2Ni6B
Alex-ID
agm002257166
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
98.78
ų
Cell a
5.1894
Å
Cell b
5.1894
Å
Cell c
5.1892
Å
α angle
59.99
°
β angle
59.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ni6B
Ni
6.00 · 66.7%
B
1.00 · 11.1%
Al
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4659
eV/atom
Corrected total energy
-53.0653
eV
Raw total energy
-53.0653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Al5Ni11 Al3(Ni10B3)2 Al3Ni5

Computed at

2019-01-14 15:27:47

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: agm002257166).

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 agm002257166
data_agm002257166
_cell_length_a     5.18943
_cell_length_b     5.18943
_cell_length_c     5.18923
_cell_angle_alpha  59.98513
_cell_angle_beta   59.98207
_cell_angle_gamma  59.98450
_cell_volume       98.78001
_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
  Ni1 Ni 0.24009 0.75996 0.75994 1.00000
  Ni2 Ni 0.75994 0.75995 0.24011 1.00000
  Ni3 Ni 0.24005 0.75991 0.24007 1.00000
  Ni4 Ni 0.75992 0.24004 0.24007 1.00000
  Ni5 Ni 0.75995 0.24009 0.75994 1.00000
  Ni6 Ni 0.24006 0.24005 0.75991 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.24999 0.25000 0.24998 1.00000
  Al2 Al 0.75001 0.75000 0.75004 1.00000
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