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Al3NiPt2

Alexandria ALEX

Alex-ID: agm017255837 · Space group: Imma (#74)

Basic Information

Formula
Al3NiPt2
Alex-ID
agm017255837
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
167.16
ų
Cell a
7.4201
Å
Cell b
7.4201
Å
Cell c
7.4201
Å
α angle
146.82
°
β angle
131.01
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3NiPt2
Al
6.00 · 50.0%
Ni
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.8305
eV/atom
Corrected total energy
-68.3587
eV
Raw total energy
-68.3586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
4.7703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4637_spg74

Decomposition

AlNi AlPt

Computed at

2025-04-13 12:39:39

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: agm017255837).

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 agm017255837
data_agm017255837
_cell_length_a     7.42007
_cell_length_b     7.42007
_cell_length_c     7.42007
_cell_angle_alpha  146.81623
_cell_angle_beta   131.01326
_cell_angle_gamma  60.45197
_cell_volume       167.15647
_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 0.65679 0.67221 0.98458 1.00000
  Al2 Al 0.81237 0.32779 0.48458 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Al4 Al 0.34321 0.32779 0.01542 1.00000
  Al5 Al 0.50000 0.00000 0.50000 1.00000
  Al6 Al 0.18763 0.67221 0.51542 1.00000
  Ni1 Ni 0.58518 0.83518 0.75000 1.00000
  Ni2 Ni 0.41482 0.16482 0.25000 1.00000
  Pt1 Pt 0.91453 0.16453 0.75000 1.00000
  Pt2 Pt 0.25492 0.50492 0.75000 1.00000
  Pt3 Pt 0.08547 0.83547 0.25000 1.00000
  Pt4 Pt 0.74508 0.49508 0.25000 1.00000
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