Navigation

HEAS Data Platform · Materials Science Database

Pu4CdGa12

Alexandria ALEX

Alex-ID: agm006014754 · Space group: Im-3m (#229)

Basic Information

Formula
Pu4CdGa12
Alex-ID
agm006014754
Elements
3
Sites
17
Space group
Im-3m (#229)
Crystal system
cubic
Volume
336.24
ų
Cell a
7.5873
Å
Cell b
7.5873
Å
Cell c
7.5873
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4CdGa12
Pu
4.00 · 23.5%
Cd
1.00 · 5.9%
Ga
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.3325
eV/atom
Corrected total energy
-100.2553
eV
Raw total energy
-100.2553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.0697
Total magnetisation
-21.5363
μB

Additional Information

Prototype ID

AB4C12_32_spg229

Decomposition

PuGa3 Cd

Computed at

2023-08-07 16:06:45.575546

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: agm006014754).

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 agm006014754
data_agm006014754
_cell_length_a     7.58732
_cell_length_b     7.58732
_cell_length_c     7.58732
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47123
_cell_volume       336.23508
_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 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Pu4 Pu 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.30913 0.30913 1.00000
  Ga2 Ga 1.00000 0.69087 0.69087 1.00000
  Ga3 Ga 0.69087 0.69087 0.00000 1.00000
  Ga4 Ga 0.30913 0.30913 0.00000 1.00000
  Ga5 Ga 0.30913 0.00000 0.30913 1.00000
  Ga6 Ga 0.69087 1.00000 0.69087 1.00000
  Ga7 Ga 0.50000 0.25000 0.75000 1.00000
  Ga8 Ga 0.50000 0.75000 0.25000 1.00000
  Ga9 Ga 0.75000 0.25000 0.50000 1.00000
  Ga10 Ga 0.25000 0.75000 0.50000 1.00000
  Ga11 Ga 0.75000 0.50000 0.25000 1.00000
  Ga12 Ga 0.25000 0.50000 0.75000 1.00000
Get direct link