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Al(NiPt)3

Alexandria ALEX

Alex-ID: agm003548003 · Space group: R-3 (#148)

Basic Information

Formula
Al(NiPt)3
Alex-ID
agm003548003
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
195.34
ų
Cell a
5.6842
Å
Cell b
5.6842
Å
Cell c
7.7139
Å
α angle
68.38
°
β angle
68.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(NiPt)3
Al
2.00 · 14.3%
Ni
6.00 · 42.9%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2171
eV/atom
Formation energy
-0.1898
eV/atom
Corrected total energy
-81.3799
eV
Raw total energy
-81.3799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
17.9038
Total magnetisation
4.3950
μB

Additional Information

Prototype ID

AB3C3_284_spg148

Decomposition

Ni3Pt AlNiPt2 AlPt3

Computed at

2022-04-25 19:59:31.258265

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: agm003548003).

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 agm003548003
data_agm003548003
_cell_length_a     5.68421
_cell_length_b     5.68421
_cell_length_c     7.71392
_cell_angle_alpha  68.38065
_cell_angle_beta   68.38065
_cell_angle_gamma  60.00000
_cell_volume       195.33927
_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 0.29804 0.29804 0.10589 1.00000
  Al2 Al 0.70196 0.70196 0.89411 1.00000
  Ni1 Ni 0.58777 0.76353 0.58058 1.00000
  Ni2 Ni 0.76353 0.06812 0.58058 1.00000
  Ni3 Ni 0.06812 0.58777 0.58058 1.00000
  Ni4 Ni 0.93188 0.41223 0.41942 1.00000
  Ni5 Ni 0.23647 0.93188 0.41942 1.00000
  Ni6 Ni 0.41223 0.23647 0.41942 1.00000
  Pt1 Pt 0.26849 0.72358 0.17139 1.00000
  Pt2 Pt 0.83654 0.26849 0.17139 1.00000
  Pt3 Pt 0.72358 0.83654 0.17139 1.00000
  Pt4 Pt 0.27642 0.16346 0.82861 1.00000
  Pt5 Pt 0.16346 0.73151 0.82861 1.00000
  Pt6 Pt 0.73151 0.27642 0.82861 1.00000
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