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PuZn3Ge

Alexandria ALEX

Alex-ID: agm005776958 · Space group: I4mm (#107)

Basic Information

Formula
PuZn3Ge
Alex-ID
agm005776958
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
93.01
ų
Cell a
4.0971
Å
Cell b
4.0971
Å
Cell c
6.2533
Å
α angle
70.87
°
β angle
70.87
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn3Ge
Pu
1.00 · 20.0%
Zn
3.00 · 60.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.2325
eV/atom
Corrected total energy
-23.9462
eV
Raw total energy
-23.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.6799
Total magnetisation
-5.5879
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PuZnGe Pu3Ge5 Pu2Zn17

Computed at

2023-07-06 05:41:04.828910

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: agm005776958).

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 agm005776958
data_agm005776958
_cell_length_a     4.09711
_cell_length_b     4.09711
_cell_length_c     6.25325
_cell_angle_alpha  70.87008
_cell_angle_beta   70.87008
_cell_angle_gamma  90.02564
_cell_volume       93.00933
_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 0.39151 0.39151 0.21709 1.00000
  Zn1 Zn 0.14738 0.64821 0.70417 1.00000
  Zn2 Zn 0.64821 0.14738 0.70417 1.00000
  Zn3 Zn 0.01605 0.01605 0.96854 1.00000
  Ge1 Ge 0.79383 0.79383 0.41211 1.00000
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