Navigation

HEAS Data Platform · Materials Science Database

Al4Pt5

Alexandria ALEX

Alex-ID: agm005503312 · Space group: I4/mmm (#139)

Basic Information

Formula
Al4Pt5
Alex-ID
agm005503312
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.20
ų
Cell a
6.1840
Å
Cell b
6.1840
Å
Cell c
6.1840
Å
α angle
96.03
°
β angle
96.03
°
γ angle
142.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4Pt5
Al
4.00 · 44.4%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2719
eV/atom
Formation energy
-0.6996
eV/atom
Corrected total energy
-51.7187
eV
Raw total energy
-51.7187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0483
eV
DOS at Fermi level
4.8053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

Al3Pt5 AlPt

Computed at

2023-03-19 11:39:54.348852

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: agm005503312).

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 agm005503312
data_agm005503312
_cell_length_a     6.18402
_cell_length_b     6.18402
_cell_length_c     6.18402
_cell_angle_alpha  96.03030
_cell_angle_beta   96.03030
_cell_angle_gamma  142.17536
_cell_volume       137.19748
_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 0.68428 0.00000 0.68428 1.00000
  Al2 Al 0.31572 0.00000 0.31572 1.00000
  Al3 Al 0.00000 0.31572 0.31572 1.00000
  Al4 Al 0.00000 0.68428 0.68428 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.67113 0.32887 0.00000 1.00000
  Pt3 Pt 0.32887 0.67113 0.00000 1.00000
  Pt4 Pt 0.32887 0.32887 0.65773 1.00000
  Pt5 Pt 0.67113 0.67113 0.34227 1.00000
Get direct link