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Pr3AlCu5

Alexandria ALEX

Alex-ID: agm072313652 · Space group: P1 (#1)

Basic Information

Formula
Pr3AlCu5
Alex-ID
agm072313652
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
182.25
ų
Cell a
5.0438
Å
Cell b
6.8077
Å
Cell c
8.4087
Å
α angle
51.01
°
β angle
54.30
°
γ angle
67.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3AlCu5
Pr
3.00 · 33.3%
Al
1.00 · 11.1%
Cu
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-0.1228
eV/atom
Corrected total energy
-40.0022
eV
Raw total energy
-40.0022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0949
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C5_1069_spg12

Decomposition

PrAlCu PrCu2

Computed at

2024-09-25 19:00:32.054635

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: agm072313652).

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 agm072313652
data_agm072313652
_cell_length_a     5.04384
_cell_length_b     6.80771
_cell_length_c     8.40866
_cell_angle_alpha  51.01361
_cell_angle_beta   54.30301
_cell_angle_gamma  67.96301
_cell_volume       182.24514
_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 0.09635 0.57878 0.89723 1.00000
  Pr2 Pr 0.78958 0.02228 0.47759 1.00000
  Pr3 Pr 0.56623 0.64562 0.37406 1.00000
  Al1 Al 0.09791 0.07885 0.90246 1.00000
  Cu1 Cu 0.59496 0.07540 0.89353 1.00000
  Cu2 Cu 0.82952 0.48076 0.70146 1.00000
  Cu3 Cu 0.14995 0.24768 0.50375 1.00000
  Cu4 Cu 0.52885 0.21775 0.14870 1.00000
  Cu5 Cu 0.34666 0.65287 0.10122 1.00000
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