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PuZrGe2

Alexandria ALEX

Alex-ID: agm005688520 · Space group: P2/c (#13)

Basic Information

Formula
PuZrGe2
Alex-ID
agm005688520
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
337.56
ų
Cell a
5.6255
Å
Cell b
5.7031
Å
Cell c
10.9755
Å
α angle
90.00
°
β angle
106.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZrGe2
Pu
4.00 · 25.0%
Zr
4.00 · 25.0%
Ge
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.5573
eV/atom
Corrected total energy
-137.3766
eV
Raw total energy
-137.3766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
37.0749
Total magnetisation
21.6648
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

ZrGe Pu2Zr3Ge4 Pu3Ge5

Computed at

2023-07-12 03:42:43.656490

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: agm005688520).

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 agm005688520
data_agm005688520
_cell_length_a     5.62546
_cell_length_b     5.70309
_cell_length_c     10.97553
_cell_angle_alpha  90.00000
_cell_angle_beta   106.53596
_cell_angle_gamma  90.00000
_cell_volume       337.55949
_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 0.95417 0.63011 0.64560 1.00000
  Pu2 Pu 0.04583 0.36989 0.35440 1.00000
  Pu3 Pu 0.54583 0.63011 0.85440 1.00000
  Pu4 Pu 0.45417 0.36989 0.14560 1.00000
  Zr1 Zr 0.55219 0.87456 0.36600 1.00000
  Zr2 Zr 0.44781 0.12544 0.63400 1.00000
  Zr3 Zr 0.94781 0.87456 0.13400 1.00000
  Zr4 Zr 0.05219 0.12544 0.86600 1.00000
  Ge1 Ge 0.91642 0.36885 0.07792 1.00000
  Ge2 Ge 0.08358 0.63115 0.92208 1.00000
  Ge3 Ge 0.58358 0.36885 0.42208 1.00000
  Ge4 Ge 0.41642 0.63115 0.57792 1.00000
  Ge5 Ge 0.57367 0.12832 0.90422 1.00000
  Ge6 Ge 0.42633 0.87168 0.09578 1.00000
  Ge7 Ge 0.92633 0.12832 0.59578 1.00000
  Ge8 Ge 0.07367 0.87168 0.40422 1.00000
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