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PrPu3Au2

Alexandria ALEX

Alex-ID: agm071834271 · Space group: P6/mmm (#191)

Basic Information

Formula
PrPu3Au2
Alex-ID
agm071834271
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
158.15
ų
Cell a
5.9333
Å
Cell b
5.9333
Å
Cell c
5.1872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrPu3Au2
Pr
1.00 · 16.7%
Pu
3.00 · 50.0%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
-0.1615
eV/atom
Corrected total energy
-55.3036
eV
Raw total energy
-55.3036
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.9924
Total magnetisation
18.1396
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

PuAu Pu PrAu

Computed at

2024-09-14 11:24:01.865145

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: agm071834271).

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 agm071834271
data_agm071834271
_cell_length_a     5.93332
_cell_length_b     5.93332
_cell_length_c     5.18722
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       158.14692
_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
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.66667 0.33333 0.00000 1.00000
  Au2 Au 0.33333 0.66667 0.00000 1.00000
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