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Pu3Ni2(P2Ru)2

Alexandria ALEX

Alex-ID: agm023831781 · Space group: P-3m1 (#164)

Basic Information

Formula
Pu3Ni2(P2Ru)2
Alex-ID
agm023831781
Elements
4
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
190.13
ų
Cell a
3.9010
Å
Cell b
3.9010
Å
Cell c
14.4268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Ni2(P2Ru)2
Pu
3.00 · 27.3%
Ni
2.00 · 18.2%
P
4.00 · 36.4%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.8537
eV/atom
Corrected total energy
-104.1458
eV
Raw total energy
-104.1458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4629
Total magnetisation
15.3110
μB

Additional Information

Prototype ID

A2B2C3D4_9_spg164

Decomposition

Pu(PRu)2 PuNiP

Computed at

2024-10-16 08:42:43.895341

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: agm023831781).

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 agm023831781
data_agm023831781
_cell_length_a     3.90101
_cell_length_b     3.90101
_cell_length_c     14.42678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       190.13178
_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 0.00000 0.00000 0.73099 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.00000 0.00000 0.26901 1.00000
  Ni1 Ni 0.66667 0.33333 0.86163 1.00000
  Ni2 Ni 0.33333 0.66667 0.13837 1.00000
  P1 P 0.66667 0.33333 0.13321 1.00000
  P2 P 0.33333 0.66667 0.86679 1.00000
  P3 P 0.66667 0.33333 0.60251 1.00000
  P4 P 0.33333 0.66667 0.39749 1.00000
  Ru1 Ru 0.66667 0.33333 0.43711 1.00000
  Ru2 Ru 0.33333 0.66667 0.56289 1.00000
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