Navigation

HEAS Data Platform · Materials Science Database

Pu2NpGe

Alexandria ALEX

Alex-ID: agm005778917 · Space group: P2_1 (#4)

Basic Information

Formula
Pu2NpGe
Alex-ID
agm005778917
Elements
3
Sites
8
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
167.67
ų
Cell a
3.4940
Å
Cell b
6.0865
Å
Cell c
8.0678
Å
α angle
90.00
°
β angle
77.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2NpGe
Pu
4.00 · 50.0%
Np
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.0948
eV/atom
Corrected total energy
-93.2021
eV
Raw total energy
-93.2020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.1206
Total magnetisation
7.6532
μB

Additional Information

Prototype ID

ABC2_8259_spg36

Decomposition

Pu5Ge3 Pu Np

Computed at

2023-07-12 08:39:21.248717

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: agm005778917).

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 agm005778917
data_agm005778917
_cell_length_a     3.49399
_cell_length_b     6.08654
_cell_length_c     8.06781
_cell_angle_alpha  90.00000
_cell_angle_beta   77.75923
_cell_angle_gamma  90.00000
_cell_volume       167.67185
_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 0.31153 0.68531 0.86038 1.00000
  Pu2 Pu 0.01449 0.60404 0.46158 1.00000
  Pu3 Pu 0.08355 0.10404 0.32245 1.00000
  Pu4 Pu 0.78650 0.18531 0.92365 1.00000
  Np1 Np 0.88256 0.87949 0.71464 1.00000
  Np2 Np 0.21547 0.37950 0.06939 1.00000
  Ge1 Ge 0.66444 0.76452 0.16193 1.00000
  Ge2 Ge 0.43359 0.26452 0.62210 1.00000
Get direct link