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AlNiPt6

Alexandria ALEX

Alex-ID: agm005754758 · Space group: Fmmm (#69)

Basic Information

Formula
AlNiPt6
Alex-ID
agm005754758
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
119.62
ų
Cell a
4.6643
Å
Cell b
4.6644
Å
Cell c
6.3919
Å
α angle
104.76
°
β angle
104.76
°
γ angle
107.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlNiPt6
Al
1.00 · 12.5%
Ni
1.00 · 12.5%
Pt
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-48.4274
eV
Raw total energy
-48.4274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
10.8875
Total magnetisation
1.2382
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

NiPt4 NiPt AlPt3

Computed at

2023-07-24 16:05:39.296323

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: agm005754758).

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 agm005754758
data_agm005754758
_cell_length_a     4.66435
_cell_length_b     4.66439
_cell_length_c     6.39191
_cell_angle_alpha  104.75995
_cell_angle_beta   104.75524
_cell_angle_gamma  107.57085
_cell_volume       119.62106
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.61796 0.11795 0.23593 1.00000
  Pt2 Pt 0.88201 0.38206 0.76405 1.00000
  Pt3 Pt 0.25372 0.25372 0.50744 1.00000
  Pt4 Pt 0.11799 0.61794 0.23595 1.00000
  Pt5 Pt 0.38204 0.88205 0.76407 1.00000
  Pt6 Pt 0.74628 0.74628 0.49256 1.00000
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