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Pu2Np3UP6

Alexandria ALEX

Alex-ID: agm004621299 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Np3UP6
Alex-ID
agm004621299
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.98
ų
Cell a
6.8604
Å
Cell b
6.8604
Å
Cell c
6.8469
Å
α angle
99.62
°
β angle
99.62
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Np3UP6
Pu
2.00 · 16.7%
Np
3.00 · 25.0%
U
1.00 · 8.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.9554
eV/atom
Corrected total energy
-122.6987
eV
Raw total energy
-122.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
47.3732
Total magnetisation
-2.5125
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuNp6UP8 Pu5UP6 PuUP2

Computed at

2022-06-28 20:41:01.875263

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: agm004621299).

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 agm004621299
data_agm004621299
_cell_length_a     6.86041
_cell_length_b     6.86041
_cell_length_c     6.84688
_cell_angle_alpha  99.62313
_cell_angle_beta   99.62313
_cell_angle_gamma  120.01097
_cell_volume       262.98287
_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 0.33347 0.66653 0.00000 1.00000
  Pu2 Pu 0.66653 0.33347 0.00000 1.00000
  Np1 Np 0.16750 0.83250 0.50000 1.00000
  Np2 Np 0.83250 0.16750 0.50000 1.00000
  Np3 Np 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.91637 0.58609 0.74875 1.00000
  P2 P 0.75352 0.75352 0.25102 1.00000
  P3 P 0.08363 0.41391 0.25125 1.00000
  P4 P 0.58609 0.91637 0.74875 1.00000
  P5 P 0.24648 0.24648 0.74898 1.00000
  P6 P 0.41391 0.08363 0.25125 1.00000
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