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PrAlAu3

Alexandria ALEX

Alex-ID: agm005808528 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrAlAu3
Alex-ID
agm005808528
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.90
ų
Cell a
4.3755
Å
Cell b
5.4483
Å
Cell c
9.4264
Å
α angle
105.75
°
β angle
103.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAlAu3
Pr
2.00 · 20.0%
Al
2.00 · 20.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.6168
eV/atom
Corrected total energy
-42.8910
eV
Raw total energy
-42.8910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
4.1411
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1380_spg12

Decomposition

Pr2(AlAu3)3 Pr3Al3Au8 Pr14Au51

Computed at

2023-07-02 19:28:08.668767

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: agm005808528).

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 agm005808528
data_agm005808528
_cell_length_a     4.37548
_cell_length_b     5.44830
_cell_length_c     9.42642
_cell_angle_alpha  105.74970
_cell_angle_beta   103.41991
_cell_angle_gamma  90.00001
_cell_volume       209.89687
_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 0.57640 0.31684 0.15279 1.00000
  Pr2 Pr 0.42360 0.68316 0.84721 1.00000
  Al1 Al 0.80487 0.86855 0.60975 1.00000
  Al2 Al 0.19513 0.13145 0.39025 1.00000
  Au1 Au 0.04833 0.77011 0.09666 1.00000
  Au2 Au 0.95167 0.22989 0.90334 1.00000
  Au3 Au 0.33923 0.11424 0.67845 1.00000
  Au4 Au 0.66077 0.88576 0.32155 1.00000
  Au5 Au 0.21175 0.60881 0.42349 1.00000
  Au6 Au 0.78825 0.39119 0.57651 1.00000
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