Pr3Zn22
Alexandria ALEXAlex-ID: agm005237118 · Space group: I4_1/amd (#141)
Basic Information
Formula
Pr3Zn22
Alex-ID
agm005237118
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
848.26
ų
Cell a
12.3725
Å
Cell b
12.3725
Å
Cell c
12.3725
Å
α angle
137.70
°
β angle
137.70
°
γ angle
61.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn22
Pr
6.00 · 12.0%
Zn
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.2629
eV/atom
Corrected total energy
-98.0912
eV
Raw total energy
-98.0912
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7696
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
Pr3Zn22
Computed at
2022-12-16 01:51:18.797728
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: agm005237118).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005237118
data_agm005237118
_cell_length_a 12.37248
_cell_length_b 12.37248
_cell_length_c 12.37248
_cell_angle_alpha 137.69787
_cell_angle_beta 137.69787
_cell_angle_gamma 61.36605
_cell_volume 848.26454
_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 0.62025 0.62025 0.00000 1.00000
Pr2 Pr 0.37025 0.87025 0.50000 1.00000
Pr3 Pr 0.12975 0.62975 0.50000 1.00000
Pr4 Pr 0.37975 0.37975 0.00000 1.00000
Pr5 Pr 0.75000 0.25000 0.50000 1.00000
Pr6 Pr 0.00000 0.00000 0.00000 1.00000
Zn1 Zn 0.07116 0.54493 0.98865 1.00000
Zn2 Zn 0.55628 0.54493 0.47376 1.00000
Zn3 Zn 0.29493 0.32116 0.48865 1.00000
Zn4 Zn 0.83252 0.32116 0.02624 1.00000
Zn5 Zn 0.07116 0.08252 0.52624 1.00000
Zn6 Zn 0.55628 0.08252 0.01135 1.00000
Zn7 Zn 0.29493 0.80628 0.97376 1.00000
Zn8 Zn 0.83252 0.80628 0.51135 1.00000
Zn9 Zn 0.67884 0.70507 0.51135 1.00000
Zn10 Zn 0.19372 0.70507 0.02624 1.00000
Zn11 Zn 0.45507 0.92884 0.01135 1.00000
Zn12 Zn 0.91748 0.92884 0.47376 1.00000
Zn13 Zn 0.67884 0.16748 0.97376 1.00000
Zn14 Zn 0.19372 0.16748 0.48865 1.00000
Zn15 Zn 0.45507 0.44372 0.52624 1.00000
Zn16 Zn 0.91748 0.44372 0.98865 1.00000
Zn17 Zn 0.49828 0.27385 0.77558 1.00000
Zn18 Zn 0.02385 0.74828 0.27558 1.00000
Zn19 Zn 0.47270 0.74828 0.72442 1.00000
Zn20 Zn 0.49828 0.72270 0.22442 1.00000
Zn21 Zn 0.25172 0.97615 0.72442 1.00000
Zn22 Zn 0.72615 0.50172 0.22442 1.00000
Zn23 Zn 0.27730 0.50172 0.77558 1.00000
Zn24 Zn 0.25172 0.52730 0.27558 1.00000
Zn25 Zn 0.75815 0.61165 0.85350 1.00000
Zn26 Zn 0.36165 0.00815 0.35350 1.00000
Zn27 Zn 0.65465 0.00815 0.64650 1.00000
Zn28 Zn 0.75815 0.90465 0.14650 1.00000
Zn29 Zn 0.99185 0.63835 0.64650 1.00000
Zn30 Zn 0.38835 0.24185 0.14650 1.00000
Zn31 Zn 0.09535 0.24185 0.85350 1.00000
Zn32 Zn 0.99185 0.34535 0.35350 1.00000
Zn33 Zn 0.61162 0.96092 0.34930 1.00000
Zn34 Zn 0.71092 0.86162 0.84930 1.00000
Zn35 Zn 0.01231 0.86162 0.15070 1.00000
Zn36 Zn 0.61162 0.26231 0.65070 1.00000
Zn37 Zn 0.13838 0.28908 0.15070 1.00000
Zn38 Zn 0.03908 0.38838 0.65070 1.00000
Zn39 Zn 0.73769 0.38838 0.34930 1.00000
Zn40 Zn 0.13838 0.98769 0.84930 1.00000
Zn41 Zn 0.87500 0.62500 0.75000 1.00000
Zn42 Zn 0.37500 0.12500 0.25000 1.00000
Zn43 Zn 0.87500 0.12500 0.75000 1.00000
Zn44 Zn 0.87500 0.12500 0.25000 1.00000
