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Pr4Al12Au

Alexandria ALEX

Alex-ID: agm006018069 · Space group: Im-3m (#229)

Basic Information

Formula
Pr4Al12Au
Alex-ID
agm006018069
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
351.71
ų
Cell a
7.7020
Å
Cell b
7.7020
Å
Cell c
7.7020
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Al12Au
Pr
4.00 · 23.5%
Al
12.00 · 70.6%
Au
1.00 · 5.9%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.4643
eV/atom
Corrected total energy
-75.2535
eV
Raw total energy
-75.2535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

PrAl3 PrAl3Au

Computed at

2023-08-07 15:44:27.524887

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: agm006018069).

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 agm006018069
data_agm006018069
_cell_length_a     7.70196
_cell_length_b     7.70196
_cell_length_c     7.70196
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       351.70787
_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 0.50000 1.00000
  Pr2 Pr 0.50000 0.00000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Al1 Al 1.00000 0.30212 0.30212 1.00000
  Al2 Al 0.00000 0.69788 0.69788 1.00000
  Al3 Al 0.69788 0.69788 0.00000 1.00000
  Al4 Al 0.30212 0.30212 1.00000 1.00000
  Al5 Al 0.30212 0.00000 0.30212 1.00000
  Al6 Al 0.69788 0.00000 0.69788 1.00000
  Al7 Al 0.50000 0.25000 0.75000 1.00000
  Al8 Al 0.50000 0.75000 0.25000 1.00000
  Al9 Al 0.75000 0.25000 0.50000 1.00000
  Al10 Al 0.25000 0.75000 0.50000 1.00000
  Al11 Al 0.75000 0.50000 0.25000 1.00000
  Al12 Al 0.25000 0.50000 0.75000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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