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Pu2Np3PaP6

Alexandria ALEX

Alex-ID: agm035331069 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Np3PaP6
Alex-ID
agm035331069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.98
ų
Cell a
8.8822
Å
Cell b
8.8822
Å
Cell c
7.9639
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np3PaP6
Pu
2.00 · 16.7%
Np
3.00 · 25.0%
Pa
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-1.0279
eV/atom
Corrected total energy
-121.7790
eV
Raw total energy
-121.7790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
43.9550
Total magnetisation
13.6177
μB

Additional Information

Prototype ID

AB2C3D6_521_spg12

Decomposition

Pu3PaP4 PuPaP2 NpP

Computed at

2025-02-28 16:13:55

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: agm035331069).

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 agm035331069
data_agm035331069
_cell_length_a     8.88224
_cell_length_b     8.88224
_cell_length_c     7.96387
_cell_angle_alpha  76.90866
_cell_angle_beta   103.09134
_cell_angle_gamma  154.19866
_cell_volume       265.98452
_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 0.83367 0.16633 0.16615 1.00000
  Pu2 Pu 0.16633 0.83367 0.83385 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.83286 0.16714 0.66514 1.00000
  Np3 Np 0.16714 0.83286 0.33486 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33341 0.66659 0.91388 1.00000
  P2 P 0.66672 0.33328 0.58265 1.00000
  P3 P 0.66659 0.33341 0.08612 1.00000
  P4 P 0.99889 0.00111 0.74995 1.00000
  P5 P 0.00111 0.99889 0.25005 1.00000
  P6 P 0.33328 0.66672 0.41735 1.00000
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