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Pa2AlPt3

Alexandria ALEX

Alex-ID: agm034632796 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pa2AlPt3
Alex-ID
agm034632796
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
223.47
ų
Cell a
5.5994
Å
Cell b
5.5994
Å
Cell c
8.2300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AlPt3
Pa
4.00 · 33.3%
Al
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.9334
eV/atom
Corrected total energy
-93.2149
eV
Raw total energy
-93.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Pa3(AlPt2)2 PaPt2

Computed at

2025-04-13 12:37:30

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: agm034632796).

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 agm034632796
data_agm034632796
_cell_length_a     5.59938
_cell_length_b     5.59938
_cell_length_c     8.23003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       223.46659
_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
  Pa1 Pa 0.66667 0.33333 0.42379 1.00000
  Pa2 Pa 0.33333 0.66667 0.57621 1.00000
  Pa3 Pa 0.33333 0.66667 0.92379 1.00000
  Pa4 Pa 0.66667 0.33333 0.07621 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.16836 0.33671 0.25000 1.00000
  Pt2 Pt 0.33671 0.16836 0.75000 1.00000
  Pt3 Pt 0.83164 0.66329 0.75000 1.00000
  Pt4 Pt 0.16836 0.83164 0.25000 1.00000
  Pt5 Pt 0.83164 0.16836 0.75000 1.00000
  Pt6 Pt 0.66329 0.83164 0.25000 1.00000
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