Navigation

HEAS Data Platform · Materials Science Database

Pr2Zn6Cu

Alexandria ALEX

Alex-ID: agm097543299 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr2Zn6Cu
Alex-ID
agm097543299
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
179.26
ų
Cell a
4.6366
Å
Cell b
4.6366
Å
Cell c
8.3385
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Zn6Cu
Pr
2.00 · 22.2%
Zn
6.00 · 66.7%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1209
eV/atom
Formation energy
-0.1899
eV/atom
Corrected total energy
-23.1065
eV
Raw total energy
-23.1064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0215
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

PrZn2 PrZn3Cu2 PrZn4

Computed at

2025-04-06 20:49:03

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: agm097543299).

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 agm097543299
data_agm097543299
_cell_length_a     4.63663
_cell_length_b     4.63663
_cell_length_c     8.33846
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.26322
_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 0.00000 0.00000 0.75699 1.00000
  Pr2 Pr 0.00000 0.00000 0.24301 1.00000
  Zn1 Zn 0.50000 0.50000 0.68408 1.00000
  Zn2 Zn 0.50000 0.50000 0.31592 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.00000 0.50000 0.50000 1.00000
  Zn5 Zn 0.50000 0.00000 0.00000 1.00000
  Zn6 Zn 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Get direct link