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Pr2Al3Zn

Alexandria ALEX

Alex-ID: agm034138288 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Al3Zn
Alex-ID
agm034138288
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
129.78
ų
Cell a
5.6639
Å
Cell b
5.6639
Å
Cell c
5.6639
Å
α angle
60.45
°
β angle
60.45
°
γ angle
60.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al3Zn
Pr
2.00 · 33.3%
Al
3.00 · 50.0%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.4492
eV/atom
Corrected total energy
-24.7782
eV
Raw total energy
-24.7782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

PrAlZn PrAl2

Computed at

2025-04-15 03:54:16

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: agm034138288).

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 agm034138288
data_agm034138288
_cell_length_a     5.66386
_cell_length_b     5.66386
_cell_length_c     5.66386
_cell_angle_alpha  60.44968
_cell_angle_beta   60.44968
_cell_angle_gamma  60.44968
_cell_volume       129.78236
_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 0.37599 0.37599 0.37599 1.00000
  Pr2 Pr 0.62401 0.62401 0.62401 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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