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Pr3Zn2(CuP2)2

Alexandria ALEX

Alex-ID: agm002232633 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Pr3Zn2(CuP2)2
Alex-ID
agm002232633
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
215.57
ų
Cell a
4.0353
Å
Cell b
4.0353
Å
Cell c
15.2858
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn2(CuP2)2
Pr
3.00 · 27.3%
P
4.00 · 36.4%
Zn
2.00 · 18.2%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.8372
eV/atom
Corrected total energy
-56.0770
eV
Raw total energy
-56.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

PrZnCuP2 Zn8Cu5 PrP Cu

Computed at

2018-07-16 00:46:33

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: agm002232633).

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 agm002232633
data_agm002232633
_cell_length_a     4.03533
_cell_length_b     4.03533
_cell_length_c     15.28585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.56531
_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 0.72897 1.00000
  Pr2 Pr 0.00000 0.00000 0.00002 1.00000
  Pr3 Pr 0.00000 0.00000 0.27107 1.00000
  P1 P 0.66667 0.33333 0.13795 1.00000
  P2 P 0.33333 0.66667 0.86209 1.00000
  P3 P 0.66667 0.33333 0.60396 1.00000
  P4 P 0.33333 0.66667 0.39608 1.00000
  Zn1 Zn 0.66667 0.33333 0.43769 1.00000
  Zn2 Zn 0.33333 0.66667 0.56236 1.00000
  Cu1 Cu 0.66667 0.33333 0.86439 1.00000
  Cu2 Cu 0.33333 0.66667 0.13563 1.00000
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