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HEAS Data Platform · Materials Science Database

La2Al16Ni9

Alexandria ALEX

Alex-ID: agm008293694 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La2Al16Ni9
Alex-ID
agm008293694
Elements
3
Sites
27
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
410.21
ų
Cell a
10.7520
Å
Cell b
10.7520
Å
Cell c
10.7520
Å
α angle
158.26
°
β angle
116.19
°
γ angle
68.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Al16Ni9
La
2.00 · 7.4%
Al
16.00 · 59.3%
Ni
9.00 · 33.3%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.5993
eV/atom
Corrected total energy
-138.0206
eV
Raw total energy
-138.0206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
9.9636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9C16_1_spg71

Decomposition

LaAl5Ni2 Al4Ni3 AlNi

Computed at

2025-01-30 16:42:28

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: agm008293694).

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 agm008293694
data_agm008293694
_cell_length_a     10.75196
_cell_length_b     10.75196
_cell_length_c     10.75196
_cell_angle_alpha  158.25648
_cell_angle_beta   116.19468
_cell_angle_gamma  68.26749
_cell_volume       410.21006
_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
  La1 La 0.77169 0.77169 0.00000 1.00000
  La2 La 0.22831 0.22831 0.00000 1.00000
  Al1 Al 0.48272 0.60361 0.87910 1.00000
  Al2 Al 0.25137 0.07979 0.17158 1.00000
  Al3 Al 0.09959 0.79537 0.30422 1.00000
  Al4 Al 0.09179 0.92021 0.17158 1.00000
  Al5 Al 0.08262 0.58262 0.50000 1.00000
  Al6 Al 0.51728 0.39639 0.12090 1.00000
  Al7 Al 0.49115 0.79537 0.69578 1.00000
  Al8 Al 0.90041 0.20463 0.69578 1.00000
  Al9 Al 0.38322 0.00000 0.38322 1.00000
  Al10 Al 0.61678 0.00000 0.61678 1.00000
  Al11 Al 0.27549 0.39639 0.87910 1.00000
  Al12 Al 0.50885 0.20463 0.30422 1.00000
  Al13 Al 0.74863 0.92021 0.82842 1.00000
  Al14 Al 0.90821 0.07979 0.82842 1.00000
  Al15 Al 0.72451 0.60361 0.12090 1.00000
  Al16 Al 0.91738 0.41738 0.50000 1.00000
  Ni1 Ni 0.77089 0.50000 0.27089 1.00000
  Ni2 Ni 0.34547 0.65759 0.68787 1.00000
  Ni3 Ni 0.37884 0.87884 0.50000 1.00000
  Ni4 Ni 0.22911 0.50000 0.72911 1.00000
  Ni5 Ni 0.62116 0.12116 0.50000 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.96972 0.65759 0.31213 1.00000
  Ni8 Ni 0.03028 0.34241 0.68787 1.00000
  Ni9 Ni 0.65453 0.34241 0.31213 1.00000
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