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Pu4Np2Ge3

Alexandria ALEX

Alex-ID: agm005644567 · Space group: C2/c (#15)

Basic Information

Formula
Pu4Np2Ge3
Alex-ID
agm005644567
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
412.89
ų
Cell a
5.2990
Å
Cell b
9.3291
Å
Cell c
9.3291
Å
α angle
111.58
°
β angle
81.26
°
γ angle
81.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Np2Ge3
Pu
8.00 · 44.4%
Np
4.00 · 22.2%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3454
eV/atom
Formation energy
-0.0049
eV/atom
Corrected total energy
-194.2114
eV
Raw total energy
-194.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
43.1774
Total magnetisation
29.9356
μB

Additional Information

Prototype ID

A2B3C4_903_spg15

Decomposition

Pu5Ge3 Np2Ge Np

Computed at

2023-06-27 06:23:53.564387

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: agm005644567).

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 agm005644567
data_agm005644567
_cell_length_a     5.29901
_cell_length_b     9.32909
_cell_length_c     9.32909
_cell_angle_alpha  111.57658
_cell_angle_beta   81.25586
_cell_angle_gamma  81.25585
_cell_volume       412.89306
_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 0.41201 0.89609 0.30577 1.00000
  Pu2 Pu 0.08799 0.69423 0.10391 1.00000
  Pu3 Pu 0.58799 0.10391 0.69423 1.00000
  Pu4 Pu 0.91201 0.30577 0.89609 1.00000
  Pu5 Pu 0.16463 0.30163 0.34602 1.00000
  Pu6 Pu 0.33537 0.65398 0.69837 1.00000
  Pu7 Pu 0.83537 0.69837 0.65398 1.00000
  Pu8 Pu 0.66463 0.34602 0.30163 1.00000
  Np1 Np 0.29397 0.16709 0.52122 1.00000
  Np2 Np 0.20603 0.47878 0.83291 1.00000
  Np3 Np 0.70603 0.83291 0.47878 1.00000
  Np4 Np 0.79397 0.52122 0.16709 1.00000
  Ge1 Ge 0.87384 0.04423 0.32792 1.00000
  Ge2 Ge 0.62616 0.67208 0.95577 1.00000
  Ge3 Ge 0.12616 0.95577 0.67208 1.00000
  Ge4 Ge 0.37384 0.32792 0.04423 1.00000
  Ge5 Ge 0.25000 0.62869 0.37132 1.00000
  Ge6 Ge 0.75000 0.37132 0.62869 1.00000
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