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PuNp(GeAu)2

Alexandria ALEX

Alex-ID: agm047928331 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
PuNp(GeAu)2
Alex-ID
agm047928331
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
121.71
ų
Cell a
4.8062
Å
Cell b
4.8062
Å
Cell c
6.0839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuNp(GeAu)2
Pu
1.00 · 16.7%
Np
1.00 · 16.7%
Ge
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.3355
eV/atom
Corrected total energy
-45.0751
eV
Raw total energy
-45.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7980
Total magnetisation
9.5635
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

PuNpGe6 Np2GeAu3 PuGeAu Np2Ge

Computed at

2025-01-20 19:42:40

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: agm047928331).

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 agm047928331
data_agm047928331
_cell_length_a     4.80617
_cell_length_b     4.80617
_cell_length_c     6.08388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       121.70542
_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 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.33333 0.66667 0.74803 1.00000
  Ge2 Ge 0.66667 0.33333 0.25197 1.00000
  Au1 Au 0.33333 0.66667 0.25222 1.00000
  Au2 Au 0.66667 0.33333 0.74778 1.00000
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