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PuThGe

Alexandria ALEX

Alex-ID: agm005676522 · Space group: P4/nmm (#129)

Basic Information

Formula
PuThGe
Alex-ID
agm005676522
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
154.41
ų
Cell a
4.3161
Å
Cell b
4.3161
Å
Cell c
8.2886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuThGe
Pu
2.00 · 33.3%
Th
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.4875
eV/atom
Corrected total energy
-55.6683
eV
Raw total energy
-55.6683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.0441
Total magnetisation
11.5403
μB

Additional Information

Prototype ID

ABC_9911_spg59

Decomposition

ThGe Pu

Computed at

2023-06-19 09:36:38.267692

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: agm005676522).

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 agm005676522
data_agm005676522
_cell_length_a     4.31614
_cell_length_b     4.31614
_cell_length_c     8.28856
_cell_angle_alpha  89.99844
_cell_angle_beta   90.00156
_cell_angle_gamma  89.99993
_cell_volume       154.40816
_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 0.75000 0.75000 0.00000 1.00000
  Pu2 Pu 0.25000 0.25000 0.00000 1.00000
  Th1 Th 0.24995 0.75005 0.64793 1.00000
  Th2 Th 0.75005 0.24995 0.35207 1.00000
  Ge1 Ge 0.74994 0.25006 0.72581 1.00000
  Ge2 Ge 0.25006 0.74994 0.27419 1.00000
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