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Pu2CuNi3

Alexandria ALEX

Alex-ID: agm034248913 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pu2CuNi3
Alex-ID
agm034248913
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
185.70
ų
Cell a
5.1136
Å
Cell b
5.1136
Å
Cell c
8.2006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2CuNi3
Pu
4.00 · 33.3%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-102.6531
eV
Raw total energy
-102.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
32.8734
Total magnetisation
21.3678
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

PuCu2 PuNi2

Computed at

2024-12-11 03:10:28

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: agm034248913).

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 agm034248913
data_agm034248913
_cell_length_a     5.11357
_cell_length_b     5.11357
_cell_length_c     8.20056
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       185.70444
_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
  Pu1 Pu 0.66667 0.33333 0.43415 1.00000
  Pu2 Pu 0.33333 0.66667 0.56585 1.00000
  Pu3 Pu 0.33333 0.66667 0.93415 1.00000
  Pu4 Pu 0.66667 0.33333 0.06585 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16734 0.33468 0.25000 1.00000
  Ni2 Ni 0.33468 0.16734 0.75000 1.00000
  Ni3 Ni 0.83266 0.66532 0.75000 1.00000
  Ni4 Ni 0.16734 0.83266 0.25000 1.00000
  Ni5 Ni 0.83266 0.16734 0.75000 1.00000
  Ni6 Ni 0.66532 0.83266 0.25000 1.00000
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