Navigation

HEAS Data Platform · Materials Science Database

Pu3(Zn2Ga)2

Alexandria ALEX

Alex-ID: agm005609589 · Space group: C2/m (#12)

Basic Information

Formula
Pu3(Zn2Ga)2
Alex-ID
agm005609589
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.95
ų
Cell a
4.7164
Å
Cell b
5.5793
Å
Cell c
8.6971
Å
α angle
120.02
°
β angle
90.00
°
γ angle
115.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(Zn2Ga)2
Pu
3.00 · 33.3%
Zn
4.00 · 44.4%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2617
eV/atom
Corrected total energy
-56.5273
eV
Raw total energy
-56.5273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.4764
Total magnetisation
16.4160
μB

Additional Information

Prototype ID

A2B3C4_365_spg12

Decomposition

Pu3(Zn2Ga)2

Computed at

2023-06-29 08:11:58.250987

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: agm005609589).

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 agm005609589
data_agm005609589
_cell_length_a     4.71636
_cell_length_b     5.57934
_cell_length_c     8.69706
_cell_angle_alpha  120.01727
_cell_angle_beta   90.00000
_cell_angle_gamma  115.00282
_cell_volume       172.94812
_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 0.66751 0.33502 0.66660 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.33249 0.66498 0.33340 1.00000
  Zn1 Zn 0.71800 0.43600 0.04902 1.00000
  Zn2 Zn 0.28200 0.56400 0.95098 1.00000
  Zn3 Zn 0.94132 0.88263 0.60552 1.00000
  Zn4 Zn 0.05868 0.11737 0.39448 1.00000
  Ga1 Ga 0.61024 0.22047 0.27688 1.00000
  Ga2 Ga 0.38976 0.77953 0.72312 1.00000
Get direct link