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Pr6AlZn8

Alexandria ALEX

Alex-ID: agm072492448 · Space group: P-1 (#2)

Basic Information

Formula
Pr6AlZn8
Alex-ID
agm072492448
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
359.31
ų
Cell a
6.6820
Å
Cell b
7.9680
Å
Cell c
8.5494
Å
α angle
63.61
°
β angle
66.46
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6AlZn8
Pr
6.00 · 40.0%
Al
1.00 · 6.7%
Zn
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.2655
eV/atom
Corrected total energy
-46.6580
eV
Raw total energy
-46.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5311
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_69_spg148

Decomposition

PrAlZn PrZn2 PrZn

Computed at

2024-10-05 08:35:39.482960

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: agm072492448).

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 agm072492448
data_agm072492448
_cell_length_a     6.68200
_cell_length_b     7.96803
_cell_length_c     8.54939
_cell_angle_alpha  63.61262
_cell_angle_beta   66.45647
_cell_angle_gamma  66.16608
_cell_volume       359.31368
_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 0.77837 0.62692 0.13742 1.00000
  Pr2 Pr 0.49074 0.12547 0.25879 1.00000
  Pr3 Pr 0.95349 0.27948 0.55224 1.00000
  Pr4 Pr 0.22163 0.37308 0.86258 1.00000
  Pr5 Pr 0.50926 0.87453 0.74121 1.00000
  Pr6 Pr 0.04651 0.72052 0.44776 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66574 0.07128 0.88686 1.00000
  Zn2 Zn 0.33426 0.92872 0.11314 1.00000
  Zn3 Zn 0.50846 0.66568 0.51308 1.00000
  Zn4 Zn 0.70820 0.41591 0.89287 1.00000
  Zn5 Zn 0.06276 0.83183 0.74856 1.00000
  Zn6 Zn 0.49154 0.33432 0.48692 1.00000
  Zn7 Zn 0.29180 0.58409 0.10713 1.00000
  Zn8 Zn 0.93724 0.16817 0.25144 1.00000
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