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PuU2Ge

Alexandria ALEX

Alex-ID: agm005695931 · Space group: P2/c (#13)

Basic Information

Formula
PuU2Ge
Alex-ID
agm005695931
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
333.21
ų
Cell a
5.1289
Å
Cell b
6.2479
Å
Cell c
10.6269
Å
α angle
90.00
°
β angle
78.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuU2Ge
Pu
4.00 · 25.0%
U
8.00 · 50.0%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.1320
eV/atom
Corrected total energy
-168.2140
eV
Raw total energy
-168.2140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
39.7457
Total magnetisation
-16.2852
μB

Additional Information

Prototype ID

ABC2_9017_spg13

Decomposition

Pu(U3Ge)2 Pu5Ge3 U

Computed at

2023-07-12 05:31:39.285985

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: agm005695931).

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 agm005695931
data_agm005695931
_cell_length_a     5.12895
_cell_length_b     6.24788
_cell_length_c     10.62686
_cell_angle_alpha  90.00150
_cell_angle_beta   78.09557
_cell_angle_gamma  89.99993
_cell_volume       333.21433
_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 0.44764 0.91785 0.37896 1.00000
  Pu2 Pu 0.55236 0.08215 0.62104 1.00000
  Pu3 Pu 0.05236 0.91785 0.12104 1.00000
  Pu4 Pu 0.94764 0.08215 0.87896 1.00000
  U1 U 0.03669 0.41093 0.10581 1.00000
  U2 U 0.96331 0.58907 0.89419 1.00000
  U3 U 0.46330 0.41095 0.39418 1.00000
  U4 U 0.53670 0.58905 0.60582 1.00000
  U5 U 0.55035 0.34595 0.88277 1.00000
  U6 U 0.44965 0.65405 0.11723 1.00000
  U7 U 0.94965 0.34594 0.61723 1.00000
  U8 U 0.05035 0.65406 0.38277 1.00000
  Ge1 Ge 0.03931 0.83977 0.63769 1.00000
  Ge2 Ge 0.96069 0.16023 0.36231 1.00000
  Ge3 Ge 0.46070 0.83978 0.86230 1.00000
  Ge4 Ge 0.53930 0.16022 0.13770 1.00000
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