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HEAS Data Platform · Materials Science Database

Al18Ni11B8

Alexandria ALEX

Alex-ID: agm008293716 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Al18Ni11B8
Alex-ID
agm008293716
Elements
3
Sites
74
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
880.12
ų
Cell a
17.8111
Å
Cell b
17.8111
Å
Cell c
2.7743
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al18Ni11B8
Al
36.00 · 48.6%
Ni
22.00 · 29.7%
B
16.00 · 21.6%

Energy & Stability

Energy above hull
0.3211
eV/atom
Formation energy
-0.1390
eV/atom
Corrected total energy
-379.2097
eV
Raw total energy
-379.2096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B11C18_1_spg127

Decomposition

Al3Ni2 Al23B50 B

Computed at

2024-05-28 13:12:42.626850

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: agm008293716).

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 agm008293716
data_agm008293716
_cell_length_a     17.81111
_cell_length_b     17.81111
_cell_length_c     2.77433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       880.11675
_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 0.28897 0.09719 0.50000 1.00000
  Al2 Al 0.71103 0.90281 0.50000 1.00000
  Al3 Al 0.09719 0.71103 0.50000 1.00000
  Al4 Al 0.78897 0.40281 0.50000 1.00000
  Al5 Al 0.90281 0.28897 0.50000 1.00000
  Al6 Al 0.21103 0.59719 0.50000 1.00000
  Al7 Al 0.59719 0.78897 0.50000 1.00000
  Al8 Al 0.40281 0.21103 0.50000 1.00000
  Al9 Al 0.07320 0.32200 0.50000 1.00000
  Al10 Al 0.92680 0.67800 0.50000 1.00000
  Al11 Al 0.32200 0.92680 0.50000 1.00000
  Al12 Al 0.57320 0.17800 0.50000 1.00000
  Al13 Al 0.67800 0.07320 0.50000 1.00000
  Al14 Al 0.42680 0.82200 0.50000 1.00000
  Al15 Al 0.82200 0.57320 0.50000 1.00000
  Al16 Al 0.17800 0.42680 0.50000 1.00000
  Al17 Al 0.11696 0.02732 0.50000 1.00000
  Al18 Al 0.88304 0.97268 0.50000 1.00000
  Al19 Al 0.02732 0.88304 0.50000 1.00000
  Al20 Al 0.61696 0.47268 0.50000 1.00000
  Al21 Al 0.97268 0.11696 0.50000 1.00000
  Al22 Al 0.38304 0.52732 0.50000 1.00000
  Al23 Al 0.52732 0.61696 0.50000 1.00000
  Al24 Al 0.47268 0.38304 0.50000 1.00000
  Al25 Al 0.05895 0.55895 0.50000 1.00000
  Al26 Al 0.94105 0.44105 0.50000 1.00000
  Al27 Al 0.55895 0.94105 0.50000 1.00000
  Al28 Al 0.44105 0.05895 0.50000 1.00000
  Al29 Al 0.14442 0.19267 0.50000 1.00000
  Al30 Al 0.85558 0.80733 0.50000 1.00000
  Al31 Al 0.19267 0.85558 0.50000 1.00000
  Al32 Al 0.64442 0.30733 0.50000 1.00000
  Al33 Al 0.80733 0.14442 0.50000 1.00000
  Al34 Al 0.35558 0.69267 0.50000 1.00000
  Al35 Al 0.69267 0.64442 0.50000 1.00000
  Al36 Al 0.30733 0.35558 0.50000 1.00000
  Ni1 Ni 0.00566 0.22898 0.00000 1.00000
  Ni2 Ni 0.99434 0.77102 0.00000 1.00000
  Ni3 Ni 0.22898 0.99434 0.00000 1.00000
  Ni4 Ni 0.50566 0.27102 0.00000 1.00000
  Ni5 Ni 0.77102 0.00566 0.00000 1.00000
  Ni6 Ni 0.49434 0.72898 0.00000 1.00000
  Ni7 Ni 0.72898 0.50566 0.00000 1.00000
  Ni8 Ni 0.27102 0.49434 0.00000 1.00000
  Ni9 Ni 0.21383 0.71383 0.00000 1.00000
  Ni10 Ni 0.78617 0.28617 0.00000 1.00000
  Ni11 Ni 0.71383 0.78617 0.00000 1.00000
  Ni12 Ni 0.28617 0.21383 0.00000 1.00000
  Ni13 Ni 0.68901 0.18901 0.00000 1.00000
  Ni14 Ni 0.31099 0.81099 0.00000 1.00000
  Ni15 Ni 0.18901 0.31099 0.00000 1.00000
  Ni16 Ni 0.81099 0.68901 0.00000 1.00000
  Ni17 Ni 0.55984 0.05984 0.00000 1.00000
  Ni18 Ni 0.44016 0.94016 0.00000 1.00000
  Ni19 Ni 0.05984 0.44016 0.00000 1.00000
  Ni20 Ni 0.94016 0.55984 0.00000 1.00000
  Ni21 Ni 0.00000 0.00000 0.00000 1.00000
  Ni22 Ni 0.50000 0.50000 0.00000 1.00000
  B1 B 0.18619 0.10648 0.00000 1.00000
  B2 B 0.81381 0.89352 0.00000 1.00000
  B3 B 0.10648 0.81381 0.00000 1.00000
  B4 B 0.68619 0.39352 0.00000 1.00000
  B5 B 0.89352 0.18619 0.00000 1.00000
  B6 B 0.31381 0.60648 0.00000 1.00000
  B7 B 0.60648 0.68619 0.00000 1.00000
  B8 B 0.39352 0.31381 0.00000 1.00000
  B9 B 0.35048 0.01922 0.00000 1.00000
  B10 B 0.64952 0.98078 0.00000 1.00000
  B11 B 0.01922 0.64952 0.00000 1.00000
  B12 B 0.85048 0.48078 0.00000 1.00000
  B13 B 0.98078 0.35048 0.00000 1.00000
  B14 B 0.14952 0.51922 0.00000 1.00000
  B15 B 0.51922 0.85048 0.00000 1.00000
  B16 B 0.48078 0.14952 0.00000 1.00000
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