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Al3Pt5

Alexandria ALEX

Alex-ID: agm005519476 · Space group: P-1 (#2)

Basic Information

Formula
Al3Pt5
Alex-ID
agm005519476
Elements
2
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.50
ų
Cell a
7.3364
Å
Cell b
7.2645
Å
Cell c
6.3518
Å
α angle
106.68
°
β angle
87.45
°
γ angle
130.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Pt5
Al
6.00 · 37.5%
Pt
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-0.8004
eV/atom
Corrected total energy
-96.1606
eV
Raw total energy
-96.1606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.5965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_431_spg2

Decomposition

Al3Pt5

Computed at

2023-07-05 07:06:45

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: agm005519476).

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 agm005519476
data_agm005519476
_cell_length_a     7.33643
_cell_length_b     7.26453
_cell_length_c     6.35177
_cell_angle_alpha  106.68497
_cell_angle_beta   87.44964
_cell_angle_gamma  130.08639
_cell_volume       243.49582
_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 0.79373 0.77350 0.05999 1.00000
  Al2 Al 0.20545 0.22653 0.94001 1.00000
  Al3 Al 0.27565 0.08890 0.48485 1.00000
  Al4 Al 0.72351 0.91111 0.51516 1.00000
  Al5 Al 0.03839 0.45706 0.77030 1.00000
  Al6 Al 0.96079 0.54296 0.22969 1.00000
  Pt1 Pt 0.30698 0.78264 0.58331 1.00000
  Pt2 Pt 0.69219 0.21738 0.41668 1.00000
  Pt3 Pt 0.77942 0.09420 0.94617 1.00000
  Pt4 Pt 0.21975 0.90582 0.05382 1.00000
  Pt5 Pt 0.56009 0.46458 0.28494 1.00000
  Pt6 Pt 0.43907 0.53543 0.71506 1.00000
  Pt7 Pt 0.61117 0.31470 0.84729 1.00000
  Pt8 Pt 0.38800 0.68531 0.15271 1.00000
  Pt9 Pt 0.07302 0.22803 0.33464 1.00000
  Pt10 Pt 0.92614 0.77199 0.66536 1.00000
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