Navigation

HEAS Data Platform · Materials Science Database

Pu6CdGe5

Alexandria ALEX

Alex-ID: agm006136252 · Space group: Immm (#71)

Basic Information

Formula
Pu6CdGe5
Alex-ID
agm006136252
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
269.81
ų
Cell a
5.5139
Å
Cell b
5.9042
Å
Cell c
9.2194
Å
α angle
108.68
°
β angle
107.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6CdGe5
Ge
5.00 · 41.7%
Pu
6.00 · 50.0%
Cd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
-0.3471
eV/atom
Corrected total energy
-114.1673
eV
Raw total energy
-114.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
43.5646
Total magnetisation
-10.9970
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

Pu4CdGe3 PuGe

Computed at

2023-09-19 11:15:07.135184

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: agm006136252).

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 agm006136252
data_agm006136252
_cell_length_a     5.51392
_cell_length_b     5.90423
_cell_length_c     9.21935
_cell_angle_alpha  108.67535
_cell_angle_beta   107.39275
_cell_angle_gamma  90.00109
_cell_volume       269.81118
_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
  Ge1 Ge 0.33976 0.83981 0.67931 1.00000
  Ge2 Ge 0.66604 0.66621 0.33217 1.00000
  Ge3 Ge 0.00000 0.50000 0.00000 1.00000
  Ge4 Ge 0.33396 0.33379 0.66783 1.00000
  Ge5 Ge 0.66024 0.16019 0.32069 1.00000
  Pu1 Pu 0.17403 0.42965 0.34831 1.00000
  Pu2 Pu 0.17405 0.91867 0.34828 1.00000
  Pu3 Pu 0.50006 0.26280 0.00002 1.00000
  Pu4 Pu 0.49994 0.73720 0.99998 1.00000
  Pu5 Pu 0.82595 0.08133 0.65172 1.00000
  Pu6 Pu 0.82597 0.57035 0.65169 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Get direct link