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Pr2Al2Zn3

Alexandria ALEX

Alex-ID: agm009777770 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2Al2Zn3
Alex-ID
agm009777770
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
304.62
ų
Cell a
9.8834
Å
Cell b
9.8834
Å
Cell c
7.1060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
153.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Al2Zn3
Pr
4.00 · 28.6%
Al
4.00 · 28.6%
Zn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.3336
eV/atom
Corrected total energy
-46.4574
eV
Raw total energy
-46.4574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0565
eV
DOS at Fermi level
12.5486
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B2C3_44_spg63

Decomposition

PrAlZn PrZn2 Pr(AlZn)2

Computed at

2024-03-22 03:42:04.805420

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: agm009777770).

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 agm009777770
data_agm009777770
_cell_length_a     9.88337
_cell_length_b     9.88337
_cell_length_c     7.10602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  153.96863
_cell_volume       304.62487
_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 0.84075 0.15925 0.75000 1.00000
  Pr2 Pr 0.15925 0.84075 0.25000 1.00000
  Pr3 Pr 0.05260 0.94740 0.75000 1.00000
  Pr4 Pr 0.94740 0.05260 0.25000 1.00000
  Al1 Al 0.31663 0.68337 0.06257 1.00000
  Al2 Al 0.68337 0.31663 0.93743 1.00000
  Al3 Al 0.68337 0.31663 0.56257 1.00000
  Al4 Al 0.31663 0.68337 0.43743 1.00000
  Zn1 Zn 0.77739 0.22261 0.25000 1.00000
  Zn2 Zn 0.22261 0.77739 0.75000 1.00000
  Zn3 Zn 0.44142 0.55858 0.57265 1.00000
  Zn4 Zn 0.55858 0.44142 0.42735 1.00000
  Zn5 Zn 0.55858 0.44142 0.07265 1.00000
  Zn6 Zn 0.44142 0.55858 0.92735 1.00000
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