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Pr8ZnCu2

Alexandria ALEX

Alex-ID: agm006017137 · Space group: C2/m (#12)

Basic Information

Formula
Pr8ZnCu2
Alex-ID
agm006017137
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.87
ų
Cell a
5.6139
Å
Cell b
8.2619
Å
Cell c
8.2619
Å
α angle
114.91
°
β angle
99.48
°
γ angle
99.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8ZnCu2
Pr
8.00 · 72.7%
Zn
1.00 · 9.1%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-47.4549
eV
Raw total energy
-47.4549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
16.6140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_17_spg12

Decomposition

Pr2Zn Pr PrCu

Computed at

2023-10-12 15:39:33.331773

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: agm006017137).

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 agm006017137
data_agm006017137
_cell_length_a     5.61390
_cell_length_b     8.26192
_cell_length_c     8.26192
_cell_angle_alpha  114.90910
_cell_angle_beta   99.47924
_cell_angle_gamma  99.47924
_cell_volume       330.86796
_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 0.57936 0.32545 0.08242 1.00000
  Pr2 Pr 0.57936 0.08242 0.32545 1.00000
  Pr3 Pr 0.18642 0.39044 0.39044 1.00000
  Pr4 Pr 0.99988 0.24050 0.76624 1.00000
  Pr5 Pr 0.99988 0.76624 0.24050 1.00000
  Pr6 Pr 0.81321 0.61543 0.61543 1.00000
  Pr7 Pr 0.42061 0.92371 0.68079 1.00000
  Pr8 Pr 0.42061 0.68079 0.92371 1.00000
  Zn1 Zn 0.00159 0.00293 0.00293 1.00000
  Cu1 Cu 0.49938 0.69347 0.31256 1.00000
  Cu2 Cu 0.49938 0.31256 0.69347 1.00000
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