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Pa2PtAu3

Alexandria ALEX

Alex-ID: agm091153522 · Space group: Pmm2 (#25)

Basic Information

Formula
Pa2PtAu3
Alex-ID
agm091153522
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
123.78
ų
Cell a
3.1217
Å
Cell b
4.7872
Å
Cell c
8.2826
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2PtAu3
Pa
2.00 · 33.3%
Pt
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-0.5943
eV/atom
Corrected total energy
-38.4830
eV
Raw total energy
-38.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
5.9507
Total magnetisation
1.2296
μB

Additional Information

Prototype ID

AB2C3_535_spg1

Decomposition

PaPt2 PaAu2

Computed at

2025-04-13 23:57:31

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: agm091153522).

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 agm091153522
data_agm091153522
_cell_length_a     3.12171
_cell_length_b     4.78720
_cell_length_c     8.28264
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.77787
_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 0.00000 0.00000 0.51295 1.00000
  Pa2 Pa 0.00000 0.50000 0.98936 1.00000
  Pt1 Pt 0.50000 0.50000 0.66923 1.00000
  Au1 Au 0.50000 0.00000 0.17058 1.00000
  Au2 Au 0.50000 0.00000 0.83756 1.00000
  Au3 Au 0.50000 0.50000 0.33502 1.00000
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