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Pr5Zn

Alexandria ALEX

Alex-ID: agm003299331 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Zn
Alex-ID
agm003299331
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.56
ų
Cell a
3.7977
Å
Cell b
6.6102
Å
Cell c
8.9415
Å
α angle
67.69
°
β angle
77.74
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Zn
Pr
5.00 · 83.3%
Zn
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.0733
eV/atom
Corrected total energy
-25.6376
eV
Raw total energy
-25.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5648
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_238_spg8

Decomposition

Pr2Zn Pr

Computed at

2022-01-17 14:29:13.121142

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: agm003299331).

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 agm003299331
data_agm003299331
_cell_length_a     3.79772
_cell_length_b     6.61023
_cell_length_c     8.94146
_cell_angle_alpha  67.69312
_cell_angle_beta   77.73897
_cell_angle_gamma  73.30594
_cell_volume       197.55715
_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 0.63953 0.58070 0.14023 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.36047 0.41930 0.85977 1.00000
  Pr4 Pr 0.33474 0.03356 0.29695 1.00000
  Pr5 Pr 0.66526 0.96644 0.70305 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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