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PrAl3Au

Alexandria ALEX

Alex-ID: agm070558253 · Space group: I-4m2 (#119)

Basic Information

Formula
PrAl3Au
Alex-ID
agm070558253
Elements
3
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
102.20
ų
Cell a
6.3729
Å
Cell b
6.3729
Å
Cell c
6.3729
Å
α angle
140.88
°
β angle
140.88
°
γ angle
56.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl3Au
Pr
1.00 · 20.0%
Al
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-22.1658
eV
Raw total energy
-22.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_263_spg1

Decomposition

PrAl3Au

Computed at

2025-04-15 16:17:27

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: agm070558253).

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 agm070558253
data_agm070558253
_cell_length_a     6.37292
_cell_length_b     6.37292
_cell_length_c     6.37292
_cell_angle_alpha  140.88272
_cell_angle_beta   140.88272
_cell_angle_gamma  56.51544
_cell_volume       102.20264
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.88649 0.88649 0.00000 1.00000
  Al3 Al 0.11351 0.11351 0.00000 1.00000
  Au1 Au 0.75000 0.25000 0.50000 1.00000
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