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PrZn9Cu2

Alexandria ALEX

Alex-ID: agm003540965 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrZn9Cu2
Alex-ID
agm003540965
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
200.12
ų
Cell a
3.3806
Å
Cell b
8.2676
Å
Cell c
8.2676
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn9Cu2
Pr
1.00 · 8.3%
Zn
9.00 · 75.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1500
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-25.6348
eV
Raw total energy
-25.6348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.4772
Total magnetisation
0.1006
μB

Additional Information

Prototype ID

AB2C9_8_spg191

Decomposition

PrZn9Cu2

Computed at

2022-03-18 20:15:31.325936

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: agm003540965).

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 agm003540965
data_agm003540965
_cell_length_a     3.38058
_cell_length_b     8.26761
_cell_length_c     8.26761
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.11601
_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 0.00000 1.00000
  Zn1 Zn 0.50000 0.80642 0.19358 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.80642 0.61284 1.00000
  Zn5 Zn 0.50000 0.19358 0.80642 1.00000
  Zn6 Zn 0.50000 0.61284 0.80642 1.00000
  Zn7 Zn 0.50000 0.19358 0.38716 1.00000
  Zn8 Zn 0.00000 0.50000 0.00000 1.00000
  Zn9 Zn 0.50000 0.38716 0.19358 1.00000
  Cu1 Cu 0.00000 0.66667 0.33333 1.00000
  Cu2 Cu 0.00000 0.33333 0.66667 1.00000
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