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AlPt3

Alexandria ALEX

Alex-ID: agm005262241 · Space group: I4/mcm (#140)

Basic Information

Formula
AlPt3
Alex-ID
agm005262241
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
247.89
ų
Cell a
6.5621
Å
Cell b
6.5621
Å
Cell c
5.7567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPt3
Al
4.00 · 25.0%
Pt
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1895
eV/atom
Formation energy
-0.4954
eV/atom
Corrected total energy
-95.9644
eV
Raw total energy
-95.9644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.2853
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_1420_spg127

Decomposition

AlPt3

Computed at

2023-05-07 00:20:58.233946

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: agm005262241).

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 agm005262241
data_agm005262241
_cell_length_a     6.56206
_cell_length_b     6.56206
_cell_length_c     5.75671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.88778
_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 0.50000 0.00000 0.25000 1.00000
  Al2 Al 0.00000 0.50000 0.75000 1.00000
  Al3 Al 0.00000 0.50000 0.25000 1.00000
  Al4 Al 0.50000 0.00000 0.75000 1.00000
  Pt1 Pt 0.22915 0.72915 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.25000 1.00000
  Pt3 Pt 0.72922 0.22922 0.50000 1.00000
  Pt4 Pt 0.22922 0.27078 0.50000 1.00000
  Pt5 Pt 0.77085 0.27085 0.00000 1.00000
  Pt6 Pt 0.77078 0.72922 0.50000 1.00000
  Pt7 Pt 0.27078 0.77078 0.50000 1.00000
  Pt8 Pt 0.72915 0.77085 0.00000 1.00000
  Pt9 Pt 0.50000 0.50000 0.25000 1.00000
  Pt10 Pt 0.00000 0.00000 0.75000 1.00000
  Pt11 Pt 0.27085 0.22915 0.00000 1.00000
  Pt12 Pt 0.50000 0.50000 0.75000 1.00000
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