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HEAS Data Platform · Materials Science Database

LuAl5Ni2

Alexandria ALEX

Alex-ID: agm002134253 · Space group: I4/mmm (#139)

Basic Information

Formula
LuAl5Ni2
Alex-ID
agm002134253
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.41
ų
Cell a
4.0730
Å
Cell b
4.0730
Å
Cell c
7.9789
Å
α angle
104.83
°
β angle
104.83
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuAl5Ni2
Ni
2.00 · 25.0%
Lu
1.00 · 12.5%
Al
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.5174
eV/atom
Corrected total energy
-38.9558
eV
Raw total energy
-38.9558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
3.1462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_14_spg139

Decomposition

LuAl4Ni LuAl2Ni Al3Ni2

Computed at

2018-05-26 22:10:59

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: agm002134253).

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 agm002134253
data_agm002134253
_cell_length_a     4.07303
_cell_length_b     4.07303
_cell_length_c     7.97886
_cell_angle_alpha  104.82948
_cell_angle_beta   104.82948
_cell_angle_gamma  89.84992
_cell_volume       123.41476
_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 0.23787 0.23787 0.47631 1.00000
  Ni2 Ni 0.76213 0.76213 0.52369 1.00000
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.15023 0.65034 0.30058 1.00000
  Al2 Al 0.84977 0.34966 0.69942 1.00000
  Al3 Al 0.65034 0.15023 0.30058 1.00000
  Al4 Al 0.34966 0.84977 0.69942 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
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