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Pr3Al9Cu2

Alexandria ALEX

Alex-ID: agm003359092 · Space group: Immm (#71)

Basic Information

Formula
Pr3Al9Cu2
Alex-ID
agm003359092
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
277.00
ų
Cell a
4.3568
Å
Cell b
8.3460
Å
Cell c
8.3460
Å
α angle
75.17
°
β angle
74.87
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Al9Cu2
Pr
3.00 · 21.4%
Al
9.00 · 64.3%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.4043
eV/atom
Corrected total energy
-62.0413
eV
Raw total energy
-62.0413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
4.4678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

PrAl3 PrAl3Cu

Computed at

2022-02-04 08:34:18.447368

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: agm003359092).

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 agm003359092
data_agm003359092
_cell_length_a     4.35681
_cell_length_b     8.34598
_cell_length_c     8.34598
_cell_angle_alpha  75.17281
_cell_angle_beta   74.86986
_cell_angle_gamma  74.86986
_cell_volume       276.99896
_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
  Pr2 Pr 0.68468 0.31532 0.31532 1.00000
  Pr3 Pr 0.31532 0.68468 0.68468 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.66184 0.97158 0.70474 1.00000
  Al3 Al 0.33816 0.02842 0.29526 1.00000
  Al4 Al 0.66184 0.70474 0.97158 1.00000
  Al5 Al 0.33816 0.29526 0.02842 1.00000
  Al6 Al 0.87596 0.84643 0.40165 1.00000
  Al7 Al 0.12404 0.15357 0.59835 1.00000
  Al8 Al 0.87596 0.40165 0.84643 1.00000
  Al9 Al 0.12404 0.59835 0.15357 1.00000
  Cu1 Cu 0.50000 0.28097 0.71903 1.00000
  Cu2 Cu 0.50000 0.71903 0.28097 1.00000
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