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Pr3Al5

Alexandria ALEX

Alex-ID: agm007975855 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3Al5
Alex-ID
agm007975855
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
395.96
ų
Cell a
6.4605
Å
Cell b
6.4605
Å
Cell c
9.7112
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Al5
Pr
6.00 · 37.5%
Al
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0479
eV/atom
Formation energy
-0.4147
eV/atom
Corrected total energy
-72.7944
eV
Raw total energy
-72.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_67_spg63

Decomposition

PrAl PrAl2

Computed at

2024-04-21 06:36:32.698160

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: agm007975855).

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 agm007975855
data_agm007975855
_cell_length_a     6.46050
_cell_length_b     6.46050
_cell_length_c     9.71117
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.33903
_cell_volume       395.96223
_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 0.70992 0.29008 0.00000 1.00000
  Pr2 Pr 0.29008 0.70992 0.00000 1.00000
  Pr3 Pr 0.29008 0.70992 0.50000 1.00000
  Pr4 Pr 0.70992 0.29008 0.50000 1.00000
  Pr5 Pr 0.13452 0.13452 0.75000 1.00000
  Pr6 Pr 0.86548 0.86548 0.25000 1.00000
  Al1 Al 0.97459 0.56507 0.75000 1.00000
  Al2 Al 0.02541 0.43493 0.25000 1.00000
  Al3 Al 0.56507 0.97459 0.75000 1.00000
  Al4 Al 0.43493 0.02541 0.25000 1.00000
  Al5 Al 0.52382 0.52382 0.75000 1.00000
  Al6 Al 0.47618 0.47618 0.25000 1.00000
  Al7 Al 0.79204 0.79204 0.92846 1.00000
  Al8 Al 0.20796 0.20796 0.07154 1.00000
  Al9 Al 0.20796 0.20796 0.42846 1.00000
  Al10 Al 0.79204 0.79204 0.57154 1.00000
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