Navigation

HEAS Data Platform · Materials Science Database

Al2Ni3Pt

Alexandria ALEX

Alex-ID: agm005603496 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Al2Ni3Pt
Alex-ID
agm005603496
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
309.48
ų
Cell a
7.7237
Å
Cell b
7.7237
Å
Cell c
7.5327
Å
α angle
120.84
°
β angle
120.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Ni3Pt
Al
8.00 · 33.3%
Ni
12.00 · 50.0%
Pt
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1888
eV/atom
Formation energy
-0.4413
eV/atom
Corrected total energy
-134.3137
eV
Raw total energy
-134.3137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0979
eV
DOS at Fermi level
11.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_62_spg141

Decomposition

AlNi3 AlPt

Computed at

2023-08-07 03:22:04.144169

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: agm005603496).

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 agm005603496
data_agm005603496
_cell_length_a     7.72369
_cell_length_b     7.72369
_cell_length_c     7.53270
_cell_angle_alpha  120.84236
_cell_angle_beta   120.84236
_cell_angle_gamma  90.00000
_cell_volume       309.48355
_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 0.89949 0.71672 0.79898 1.00000
  Al2 Al 0.35051 0.66775 0.70102 1.00000
  Al3 Al 0.28328 0.10051 0.20102 1.00000
  Al4 Al 0.33225 0.64949 0.29898 1.00000
  Al5 Al 0.91775 0.10051 0.20102 1.00000
  Al6 Al 0.96672 0.64949 0.29898 1.00000
  Al7 Al 0.35051 0.03328 0.70102 1.00000
  Al8 Al 0.89949 0.08225 0.79898 1.00000
  Ni1 Ni 0.29197 0.70803 1.00000 1.00000
  Ni2 Ni 0.12500 0.87500 0.25000 1.00000
  Ni3 Ni 0.12500 0.37500 0.25000 1.00000
  Ni4 Ni 0.70803 0.70803 1.00000 1.00000
  Ni5 Ni 0.70803 0.29197 0.00000 1.00000
  Ni6 Ni 0.95803 0.45803 0.50000 1.00000
  Ni7 Ni 0.62500 0.87500 0.75000 1.00000
  Ni8 Ni 0.12500 0.87500 0.75000 1.00000
  Ni9 Ni 0.54197 0.04197 0.50000 1.00000
  Ni10 Ni 0.54197 0.45803 0.50000 1.00000
  Ni11 Ni 0.29197 0.29197 0.00000 1.00000
  Ni12 Ni 0.95803 0.04197 0.50000 1.00000
  Pt1 Pt 0.31725 0.31725 0.63450 1.00000
  Pt2 Pt 0.68275 0.68275 0.36550 1.00000
  Pt3 Pt 0.56725 0.06725 0.13450 1.00000
  Pt4 Pt 0.93275 0.43275 0.86550 1.00000
Get direct link