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Pr5Al11Cu6

Alexandria ALEX

Alex-ID: agm008606432 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Pr5Al11Cu6
Alex-ID
agm008606432
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
428.41
ų
Cell a
10.1008
Å
Cell b
10.1008
Å
Cell c
4.2086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Al11Cu6
Pr
5.00 · 22.7%
Al
11.00 · 50.0%
Cu
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.3541
eV/atom
Corrected total energy
-97.8713
eV
Raw total energy
-97.8713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.9748
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Pr2(AlCu)5 PrAlCu PrAl2

Computed at

2024-04-21 06:11:27.423522

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: agm008606432).

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 agm008606432
data_agm008606432
_cell_length_a     10.10077
_cell_length_b     10.10077
_cell_length_c     4.20864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.86816
_cell_volume       428.41000
_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 0.01873 0.68701 0.50000 1.00000
  Pr2 Pr 0.31299 0.98127 0.50000 1.00000
  Pr3 Pr 0.68701 0.01873 0.50000 1.00000
  Pr4 Pr 0.98127 0.31299 0.50000 1.00000
  Pr5 Pr 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.31037 0.31037 0.50000 1.00000
  Al2 Al 0.68963 0.68963 0.50000 1.00000
  Al3 Al 0.71989 0.28011 0.00000 1.00000
  Al4 Al 0.83305 0.53703 0.00000 1.00000
  Al5 Al 0.16848 0.16848 0.00000 1.00000
  Al6 Al 0.83152 0.83152 0.00000 1.00000
  Al7 Al 0.16695 0.46297 0.00000 1.00000
  Al8 Al 0.28011 0.71989 0.00000 1.00000
  Al9 Al 0.53703 0.83305 0.00000 1.00000
  Al10 Al 0.00000 0.00000 0.50000 1.00000
  Al11 Al 0.46297 0.16695 0.00000 1.00000
  Cu1 Cu 0.90397 0.09603 0.00000 1.00000
  Cu2 Cu 0.55042 0.27001 0.50000 1.00000
  Cu3 Cu 0.44958 0.72999 0.50000 1.00000
  Cu4 Cu 0.09603 0.90397 0.00000 1.00000
  Cu5 Cu 0.72999 0.44958 0.50000 1.00000
  Cu6 Cu 0.27001 0.55042 0.50000 1.00000
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