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Pr(AlAu5)2

Alexandria ALEX

Alex-ID: agm003386366 · Space group: Fmmm (#69)

Basic Information

Formula
Pr(AlAu5)2
Alex-ID
agm003386366
Elements
3
Sites
13
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
249.68
ų
Cell a
5.6028
Å
Cell b
7.4206
Å
Cell c
7.0644
Å
α angle
81.39
°
β angle
66.64
°
γ angle
67.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(AlAu5)2
Pr
1.00 · 7.7%
Al
2.00 · 15.4%
Au
10.00 · 76.9%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.3500
eV/atom
Corrected total energy
-49.5987
eV
Raw total energy
-49.5987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_0_spg69

Decomposition

Al3Au8 AlAu4 Pr14Au51

Computed at

2022-02-12 10:47:37.669884

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: agm003386366).

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 agm003386366
data_agm003386366
_cell_length_a     5.60282
_cell_length_b     7.42059
_cell_length_c     7.06436
_cell_angle_alpha  81.39004
_cell_angle_beta   66.63696
_cell_angle_gamma  67.81993
_cell_volume       249.67660
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.33193 0.65243 0.68370 1.00000
  Au2 Au 0.66807 0.34757 0.31630 1.00000
  Au3 Au 0.98436 0.34757 0.68370 1.00000
  Au4 Au 0.01564 0.65243 0.31630 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.27859 0.22914 0.21369 1.00000
  Au8 Au 0.72141 0.77086 0.78631 1.00000
  Au9 Au 0.50773 0.77086 0.21369 1.00000
  Au10 Au 0.49227 0.22914 0.78631 1.00000
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