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Pr3Al5Ag6

Alexandria ALEX

Alex-ID: agm017036656 · Space group: Immm (#71)

Basic Information

Formula
Pr3Al5Ag6
Alex-ID
agm017036656
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.09
ų
Cell a
8.6019
Å
Cell b
8.6019
Å
Cell c
8.6019
Å
α angle
148.20
°
β angle
116.67
°
γ angle
72.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Al5Ag6
Pr
3.00 · 21.4%
Al
5.00 · 35.7%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3458
eV/atom
Corrected total energy
-55.0278
eV
Raw total energy
-55.0278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0848
eV
DOS at Fermi level
8.4729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_4_spg71

Decomposition

Pr2(AlAg)5 Pr14Ag51 Pr3Al7Ag2

Computed at

2025-01-22 05:27:09

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: agm017036656).

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 agm017036656
data_agm017036656
_cell_length_a     8.60191
_cell_length_b     8.60191
_cell_length_c     8.60191
_cell_angle_alpha  148.19589
_cell_angle_beta   116.66725
_cell_angle_gamma  72.62267
_cell_volume       295.09025
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.79322 0.29322 0.50000 1.00000
  Pr3 Pr 0.20678 0.70678 0.50000 1.00000
  Al1 Al 0.20161 0.34491 0.85670 1.00000
  Al2 Al 0.79839 0.65509 0.14330 1.00000
  Al3 Al 0.48821 0.34491 0.14330 1.00000
  Al4 Al 0.51179 0.65509 0.85670 1.00000
  Al5 Al 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.17697 0.50000 0.67697 1.00000
  Ag2 Ag 0.82303 0.50000 0.32303 1.00000
  Ag3 Ag 0.92675 0.14075 0.78599 1.00000
  Ag4 Ag 0.07325 0.85925 0.21401 1.00000
  Ag5 Ag 0.35476 0.14075 0.21401 1.00000
  Ag6 Ag 0.64524 0.85925 0.78599 1.00000
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