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Pu3Zn2Ga9

Alexandria ALEX

Alex-ID: agm005604109 · Space group: Immm (#71)

Basic Information

Formula
Pu3Zn2Ga9
Alex-ID
agm005604109
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
267.98
ų
Cell a
4.2794
Å
Cell b
8.2921
Å
Cell c
8.2921
Å
α angle
74.27
°
β angle
75.05
°
γ angle
75.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Zn2Ga9
Pu
3.00 · 21.4%
Zn
2.00 · 14.3%
Ga
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-76.8677
eV
Raw total energy
-76.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
36.4558
Total magnetisation
-5.4727
μB

Additional Information

Prototype ID

A2B3C9_15_spg71

Decomposition

PuGa3 Zn

Computed at

2023-06-15 06:24:16.184205

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: agm005604109).

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 agm005604109
data_agm005604109
_cell_length_a     4.27944
_cell_length_b     8.29213
_cell_length_c     8.29213
_cell_angle_alpha  74.26582
_cell_angle_beta   75.04583
_cell_angle_gamma  75.04582
_cell_volume       267.97986
_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 0.68967 0.31032 0.31032 1.00000
  Pu3 Pu 0.31033 0.68968 0.68968 1.00000
  Zn1 Zn 0.50000 0.29697 0.70303 1.00000
  Zn2 Zn 0.50000 0.70303 0.29697 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.65636 0.97184 0.71544 1.00000
  Ga3 Ga 0.34364 0.02816 0.28456 1.00000
  Ga4 Ga 0.65636 0.71544 0.97184 1.00000
  Ga5 Ga 0.34364 0.28456 0.02816 1.00000
  Ga6 Ga 0.85687 0.86671 0.41955 1.00000
  Ga7 Ga 0.14313 0.13329 0.58045 1.00000
  Ga8 Ga 0.85687 0.41955 0.86671 1.00000
  Ga9 Ga 0.14313 0.58045 0.13329 1.00000
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