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PuNp4P5

Alexandria ALEX

Alex-ID: agm006106919 · Space group: I4/m (#87)

Basic Information

Formula
PuNp4P5
Alex-ID
agm006106919
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
221.22
ų
Cell a
5.6150
Å
Cell b
6.8760
Å
Cell c
6.8760
Å
α angle
80.40
°
β angle
65.90
°
γ angle
65.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp4P5
Pu
1.00 · 10.0%
Np
4.00 · 40.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9237
eV/atom
Corrected total energy
-102.3810
eV
Raw total energy
-102.3809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
37.7123
Total magnetisation
19.8070
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

PuNp4P5

Computed at

2023-10-17 21:23:14

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: agm006106919).

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 agm006106919
data_agm006106919
_cell_length_a     5.61504
_cell_length_b     6.87604
_cell_length_c     6.87604
_cell_angle_alpha  80.40326
_cell_angle_beta   65.90163
_cell_angle_gamma  65.90163
_cell_volume       221.22017
_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 0.00116 0.00000 0.00000 1.00000
  Np1 Np 0.40046 0.40039 0.80068 1.00000
  Np2 Np 0.80085 0.80068 0.59961 1.00000
  Np3 Np 0.20114 0.19932 0.40039 1.00000
  Np4 Np 0.60154 0.59961 0.19932 1.00000
  P1 P 0.90040 0.40205 0.79913 1.00000
  P2 P 0.30246 0.79913 0.59795 1.00000
  P3 P 0.69953 0.20087 0.40205 1.00000
  P4 P 0.10158 0.59795 0.20087 1.00000
  P5 P 0.50117 0.00000 0.00000 1.00000
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