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PaAl2Au3

Alexandria ALEX

Alex-ID: agm003426596 · Space group: Cmcm (#63)

Basic Information

Formula
PaAl2Au3
Alex-ID
agm003426596
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
234.69
ų
Cell a
5.5659
Å
Cell b
6.5529
Å
Cell c
6.5529
Å
α angle
100.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAl2Au3
Pa
2.00 · 16.7%
Al
4.00 · 33.3%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.3670
eV/atom
Corrected total energy
-58.0475
eV
Raw total energy
-58.0475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
13.1454
Total magnetisation
2.2470
μB

Additional Information

Prototype ID

AB2C3_38_spg63

Decomposition

Pa(AlAu)2 Al2Au Pa2(AlAu3)3

Computed at

2022-02-12 13:32:43.103408

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: agm003426596).

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 agm003426596
data_agm003426596
_cell_length_a     5.56586
_cell_length_b     6.55288
_cell_length_c     6.55288
_cell_angle_alpha  100.89422
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.69231
_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 0.25000 0.34742 0.34742 1.00000
  Pa2 Pa 0.75000 0.65258 0.65258 1.00000
  Al1 Al 0.50000 0.78049 0.21951 1.00000
  Al2 Al 0.00000 0.78049 0.21951 1.00000
  Al3 Al 0.00000 0.21951 0.78049 1.00000
  Al4 Al 0.50000 0.21951 0.78049 1.00000
  Au1 Au 0.75000 0.45174 0.13428 1.00000
  Au2 Au 0.75000 0.13428 0.45174 1.00000
  Au3 Au 0.25000 0.54826 0.86572 1.00000
  Au4 Au 0.75000 0.01746 0.01746 1.00000
  Au5 Au 0.25000 0.98254 0.98254 1.00000
  Au6 Au 0.25000 0.86572 0.54826 1.00000
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