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HEAS Data Platform · Materials Science Database

PrCu2Ni3

Alexandria ALEX

Alex-ID: agm003409708 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrCu2Ni3
Alex-ID
agm003409708
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
197.11
ų
Cell a
5.4084
Å
Cell b
6.0908
Å
Cell c
6.0908
Å
α angle
100.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu2Ni3
Pr
2.00 · 16.7%
Cu
4.00 · 33.3%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3049
eV/atom
Formation energy
0.0846
eV/atom
Corrected total energy
-59.8961
eV
Raw total energy
-59.8961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
10.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_79_spg63

Decomposition

PrCu2Ni3

Computed at

2022-02-22 23:23:56.621360

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: agm003409708).

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 agm003409708
data_agm003409708
_cell_length_a     5.40837
_cell_length_b     6.09083
_cell_length_c     6.09083
_cell_angle_alpha  100.76744
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       197.10852
_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 0.75000 0.31972 0.68028 1.00000
  Pr2 Pr 0.25000 0.68028 0.31972 1.00000
  Cu1 Cu 0.00000 0.84042 0.84042 1.00000
  Cu2 Cu 0.50000 0.84042 0.84042 1.00000
  Cu3 Cu 0.00000 0.15958 0.15958 1.00000
  Cu4 Cu 0.50000 0.15958 0.15958 1.00000
  Ni1 Ni 0.25000 0.16197 0.83803 1.00000
  Ni2 Ni 0.25000 0.52117 0.77908 1.00000
  Ni3 Ni 0.75000 0.77908 0.52117 1.00000
  Ni4 Ni 0.25000 0.22092 0.47883 1.00000
  Ni5 Ni 0.75000 0.47883 0.22092 1.00000
  Ni6 Ni 0.75000 0.83803 0.16197 1.00000
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