Navigation

HEAS Data Platform · Materials Science Database

PrCu3Ni2

Alexandria ALEX

Alex-ID: agm034392782 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
PrCu3Ni2
Alex-ID
agm034392782
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
90.00
ų
Cell a
5.0917
Å
Cell b
5.0917
Å
Cell c
3.9951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu3Ni2
Pr
1.00 · 16.7%
Cu
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1929
eV/atom
Corrected total energy
-29.9888
eV
Raw total energy
-29.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
2.8294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

PrCu3Ni2

Computed at

2024-09-14 11:16:34.994335

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: agm034392782).

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 agm034392782
data_agm034392782
_cell_length_a     5.09172
_cell_length_b     5.09172
_cell_length_c     3.99507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.66080
_cell_volume       90.00334
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.17043 0.82957 0.00000 1.00000
  Cu2 Cu 0.82957 0.17043 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
Get direct link