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PaAl3Pt2

Alexandria ALEX

Alex-ID: agm005604736 · Space group: C2/m (#12)

Basic Information

Formula
PaAl3Pt2
Alex-ID
agm005604736
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
325.89
ų
Cell a
4.1397
Å
Cell b
8.5388
Å
Cell c
9.9487
Å
α angle
106.69
°
β angle
90.00
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl3Pt2
Pa
3.00 · 16.7%
Al
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.8698
eV/atom
Corrected total energy
-114.3914
eV
Raw total energy
-114.3914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
12.9199
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Pa(Al2Pt)2 Al3Pt2 Pa3(AlPt)4

Computed at

2023-08-07 03:45:11.004711

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: agm005604736).

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 agm005604736
data_agm005604736
_cell_length_a     4.13972
_cell_length_b     8.53879
_cell_length_c     9.94866
_cell_angle_alpha  106.68646
_cell_angle_beta   90.00000
_cell_angle_gamma  104.02863
_cell_volume       325.89401
_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 0.15546 0.31093 0.70750 1.00000
  Pa2 Pa 0.84454 0.68907 0.29250 1.00000
  Pa3 Pa 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.04348 0.08696 0.35940 1.00000
  Al2 Al 0.95652 0.91304 0.64060 1.00000
  Al3 Al 0.21444 0.42887 0.38854 1.00000
  Al4 Al 0.78556 0.57113 0.61146 1.00000
  Al5 Al 0.63193 0.26385 0.20095 1.00000
  Al6 Al 0.36807 0.73615 0.79905 1.00000
  Al7 Al 0.50000 0.00000 0.50000 1.00000
  Al8 Al 0.33152 0.66304 0.03971 1.00000
  Al9 Al 0.66848 0.33696 0.96029 1.00000
  Pt1 Pt 0.20173 0.40347 0.12711 1.00000
  Pt2 Pt 0.79827 0.59653 0.87289 1.00000
  Pt3 Pt 0.47898 0.95795 0.21667 1.00000
  Pt4 Pt 0.52102 0.04205 0.78333 1.00000
  Pt5 Pt 0.35961 0.71922 0.54206 1.00000
  Pt6 Pt 0.64039 0.28078 0.45794 1.00000
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