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Pa3(AlPt2)2

Alexandria ALEX

Alex-ID: agm005646938 · Space group: C2/m (#12)

Basic Information

Formula
Pa3(AlPt2)2
Alex-ID
agm005646938
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.38
ų
Cell a
4.4129
Å
Cell b
5.8901
Å
Cell c
7.8406
Å
α angle
74.64
°
β angle
73.66
°
γ angle
68.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3(AlPt2)2
Pa
3.00 · 33.3%
Al
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9551
eV/atom
Corrected total energy
-69.0703
eV
Raw total energy
-69.0703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Pa3(AlPt2)2

Computed at

2023-06-26 17:07:14.213021

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: agm005646938).

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 agm005646938
data_agm005646938
_cell_length_a     4.41289
_cell_length_b     5.89013
_cell_length_c     7.84060
_cell_angle_alpha  74.63890
_cell_angle_beta   73.65547
_cell_angle_gamma  68.00040
_cell_volume       178.38446
_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 0.37059 0.57584 0.68298 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Pa3 Pa 0.62941 0.42416 0.31702 1.00000
  Al1 Al 0.33131 0.99780 0.33958 1.00000
  Al2 Al 0.66869 0.00220 0.66042 1.00000
  Pt1 Pt 0.29006 0.34826 0.07161 1.00000
  Pt2 Pt 0.70994 0.65174 0.92839 1.00000
  Pt3 Pt 0.07270 0.24471 0.60988 1.00000
  Pt4 Pt 0.92730 0.75529 0.39012 1.00000
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