Navigation

HEAS Data Platform · Materials Science Database

Pr2Cu2Ni15

Alexandria ALEX

Alex-ID: agm003301593 · Space group: R-3m (#166)

Basic Information

Formula
Pr2Cu2Ni15
Alex-ID
agm003301593
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
248.54
ų
Cell a
6.3282
Å
Cell b
6.3282
Å
Cell c
6.3282
Å
α angle
83.25
°
β angle
83.25
°
γ angle
83.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Cu2Ni15
Pr
2.00 · 10.5%
Cu
2.00 · 10.5%
Ni
15.00 · 78.9%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.1463
eV/atom
Corrected total energy
-107.4253
eV
Raw total energy
-107.4253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5640
Total magnetisation
5.3626
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

PrNi5 Ni Cu

Computed at

2022-01-18 02:06:59.588273

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: agm003301593).

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 agm003301593
data_agm003301593
_cell_length_a     6.32821
_cell_length_b     6.32821
_cell_length_c     6.32821
_cell_angle_alpha  83.25496
_cell_angle_beta   83.25496
_cell_angle_gamma  83.25496
_cell_volume       248.54032
_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 0.34246 0.34246 0.34246 1.00000
  Pr2 Pr 0.65754 0.65754 0.65754 1.00000
  Cu1 Cu 0.09781 0.09781 0.09781 1.00000
  Cu2 Cu 0.90219 0.90219 0.90219 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.00000 0.70836 0.29164 1.00000
  Ni5 Ni 0.70836 0.29164 0.00000 1.00000
  Ni6 Ni 0.29164 0.00000 0.70836 1.00000
  Ni7 Ni 0.29164 0.70836 0.00000 1.00000
  Ni8 Ni 0.70836 0.00000 0.29164 1.00000
  Ni9 Ni 0.00000 0.29164 0.70836 1.00000
  Ni10 Ni 0.15272 0.65663 0.65663 1.00000
  Ni11 Ni 0.65663 0.65663 0.15272 1.00000
  Ni12 Ni 0.65663 0.15272 0.65663 1.00000
  Ni13 Ni 0.84728 0.34337 0.34337 1.00000
  Ni14 Ni 0.34337 0.34337 0.84728 1.00000
  Ni15 Ni 0.34337 0.84728 0.34337 1.00000
Get direct link