Navigation

HEAS Data Platform · Materials Science Database

Pr2Cu3Ni2

Alexandria ALEX

Alex-ID: agm009095579 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Cu3Ni2
Alex-ID
agm009095579
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.97
ų
Cell a
5.4609
Å
Cell b
5.4609
Å
Cell c
7.8510
Å
α angle
55.74
°
β angle
55.74
°
γ angle
43.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu3Ni2
Pr
2.00 · 28.6%
Cu
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0872
eV/atom
Formation energy
-0.1240
eV/atom
Corrected total energy
-34.4836
eV
Raw total energy
-34.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8251
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

PrCu3Ni2 Pr3Ni4 PrCu2

Computed at

2024-05-04 14:32:03.861872

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: agm009095579).

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 agm009095579
data_agm009095579
_cell_length_a     5.46092
_cell_length_b     5.46092
_cell_length_c     7.85097
_cell_angle_alpha  55.74226
_cell_angle_beta   55.74226
_cell_angle_gamma  43.87448
_cell_volume       128.97425
_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 0.81360 0.81360 0.26174 1.00000
  Pr2 Pr 0.18640 0.18640 0.73826 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.47787 0.47787 0.72461 1.00000
  Cu3 Cu 0.52213 0.52213 0.27539 1.00000
  Ni1 Ni 0.19110 0.19110 0.10094 1.00000
  Ni2 Ni 0.80890 0.80890 0.89906 1.00000
Get direct link