Pu3Ni6P5

Alexandria ALEX

Alex-ID: agm015774745 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula

Pu3Ni6P5

Alex-ID

agm015774745

Elements

Sites

Space group

Pmmn (#59)

Crystal system

orthorhombic

Volume

412.06

Å³

Cell a

3.7766

Cell b

9.4318

Cell c

11.5680

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pu3Ni6P5

6.00 · 21.4%

12.00 · 42.9%

10.00 · 35.7%

Energy & Stability

Energy above hull

0.0230

eV/atom

Formation energy

-0.8123

eV/atom

Corrected total energy

-232.2420

Raw total energy

-232.2420

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0030

DOS at Fermi level

63.1528

Total magnetisation

28.6511

μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Pu10Ni28P19 Pu(NiP)2 PuNiP

Computed at

2025-03-02 03:20:04

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: agm015774745).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm015774745
data_agm015774745
_cell_length_a     3.77661
_cell_length_b     9.43178
_cell_length_c     11.56805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       412.05525
_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 0.50000 0.74751 0.65615 1.00000
  Pu2 Pu 0.00000 0.25249 0.15615 1.00000
  Pu3 Pu 0.00000 0.25249 0.84385 1.00000
  Pu4 Pu 0.50000 0.74274 0.00000 1.00000
  Pu5 Pu 0.00000 0.25726 0.50000 1.00000
  Pu6 Pu 0.50000 0.74751 0.34385 1.00000
  Ni1 Ni 0.50000 0.99261 0.82874 1.00000
  Ni2 Ni 0.00000 0.00739 0.67126 1.00000
  Ni3 Ni 0.00000 0.60729 0.81323 1.00000
  Ni4 Ni 0.00000 0.48917 0.00000 1.00000
  Ni5 Ni 0.50000 0.51083 0.50000 1.00000
  Ni6 Ni 0.50000 0.39271 0.68677 1.00000
  Ni7 Ni 0.50000 0.39271 0.31323 1.00000
  Ni8 Ni 0.00000 0.98488 0.00000 1.00000
  Ni9 Ni 0.50000 0.99261 0.17126 1.00000
  Ni10 Ni 0.00000 0.60729 0.18677 1.00000
  Ni11 Ni 0.50000 0.01512 0.50000 1.00000
  Ni12 Ni 0.00000 0.00739 0.32874 1.00000
  P1 P 0.50000 0.48569 0.87115 1.00000
  P2 P 0.50000 0.14802 0.67115 1.00000
  P3 P 0.50000 0.11904 0.00000 1.00000
  P4 P 0.00000 0.51431 0.62885 1.00000
  P5 P 0.00000 0.88096 0.50000 1.00000
  P6 P 0.50000 0.48569 0.12885 1.00000
  P7 P 0.00000 0.51431 0.37115 1.00000
  P8 P 0.50000 0.14802 0.32885 1.00000
  P9 P 0.00000 0.85198 0.82885 1.00000
  P10 P 0.00000 0.85198 0.17115 1.00000

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