Navigation

HEAS Data Platform · Materials Science Database

Pu3ZnGe2

Alexandria ALEX

Alex-ID: agm003435682 · Space group: P4/mmm (#123)

Basic Information

Formula
Pu3ZnGe2
Alex-ID
agm003435682
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
129.21
ų
Cell a
3.8297
Å
Cell b
3.8297
Å
Cell c
8.8094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3ZnGe2
Pu
3.00 · 50.0%
Zn
1.00 · 16.7%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.2739
eV/atom
Corrected total energy
-55.1519
eV
Raw total energy
-55.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.1628
Total magnetisation
-6.2878
μB

Additional Information

Prototype ID

AB2C3_192_spg123

Decomposition

Pu4ZnGe3 Pu5Ge3 PuZn2

Computed at

2022-02-23 01:50:11.501227

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: agm003435682).

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 agm003435682
data_agm003435682
_cell_length_a     3.82974
_cell_length_b     3.82974
_cell_length_c     8.80938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.20652
_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
  Pu2 Pu 0.00000 0.00000 0.68879 1.00000
  Pu3 Pu 0.00000 0.00000 0.31121 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.15740 1.00000
  Ge2 Ge 0.50000 0.50000 0.84260 1.00000
Get direct link