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Pr3Al3Cu

Alexandria ALEX

Alex-ID: agm005938366 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Al3Cu
Alex-ID
agm005938366
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.03
ų
Cell a
4.6246
Å
Cell b
5.9703
Å
Cell c
13.9922
Å
α angle
88.29
°
β angle
80.49
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Al3Cu
Pr
6.00 · 42.9%
Al
6.00 · 42.9%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-0.3191
eV/atom
Corrected total energy
-63.9647
eV
Raw total energy
-63.9647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
13.8123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_34_spg12

Decomposition

PrAlCu PrAl

Computed at

2023-08-04 16:25:55.101211

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: agm005938366).

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 agm005938366
data_agm005938366
_cell_length_a     4.62459
_cell_length_b     5.97026
_cell_length_c     13.99219
_cell_angle_alpha  88.29019
_cell_angle_beta   80.48789
_cell_angle_gamma  67.21324
_cell_volume       351.02761
_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 0.52884 0.32112 0.62121 1.00000
  Pr2 Pr 0.47116 0.67888 0.37879 1.00000
  Pr3 Pr 0.24124 0.28434 0.23319 1.00000
  Pr4 Pr 0.75876 0.71566 0.76681 1.00000
  Pr5 Pr 0.39963 0.27899 0.92176 1.00000
  Pr6 Pr 0.60037 0.72101 0.07824 1.00000
  Al1 Al 0.86091 0.74264 0.53554 1.00000
  Al2 Al 0.13909 0.25736 0.46446 1.00000
  Al3 Al 0.10957 0.86109 0.91977 1.00000
  Al4 Al 0.89043 0.13891 0.08023 1.00000
  Al5 Al 0.94079 0.87837 0.24005 1.00000
  Al6 Al 0.05921 0.12163 0.75995 1.00000
  Cu1 Cu 0.74878 0.09651 0.40594 1.00000
  Cu2 Cu 0.25122 0.90349 0.59406 1.00000
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