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Pu4NpP5

Alexandria ALEX

Alex-ID: agm006106923 · Space group: I4/m (#87)

Basic Information

Formula
Pu4NpP5
Alex-ID
agm006106923
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
225.62
ų
Cell a
5.6506
Å
Cell b
6.9218
Å
Cell c
6.9218
Å
α angle
80.41
°
β angle
65.91
°
γ angle
65.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NpP5
Pu
4.00 · 40.0%
Np
1.00 · 10.0%
P
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.0932
eV/atom
Corrected total energy
-108.2497
eV
Raw total energy
-108.2497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
41.8614
Total magnetisation
23.7437
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Pu7NpP8 Pu2NpP3

Computed at

2023-10-17 21:20:24

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: agm006106923).

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 agm006106923
data_agm006106923
_cell_length_a     5.65056
_cell_length_b     6.92181
_cell_length_c     6.92181
_cell_angle_alpha  80.40959
_cell_angle_beta   65.91000
_cell_angle_gamma  65.91000
_cell_volume       225.62249
_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 0.40185 0.39954 0.79876 1.00000
  Pu2 Pu 0.80139 0.79876 0.60046 1.00000
  Pu3 Pu 0.20061 0.20124 0.39954 1.00000
  Pu4 Pu 0.60015 0.60046 0.20124 1.00000
  Np1 Np 0.00115 0.00000 1.00000 1.00000
  P1 P 0.90167 0.39669 0.80193 1.00000
  P2 P 0.29836 0.80193 0.60331 1.00000
  P3 P 0.70360 0.19807 0.39669 1.00000
  P4 P 0.10029 0.60331 0.19807 1.00000
  P5 P 0.50123 1.00000 0.00000 1.00000
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