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Pu3GeCl3

Alexandria ALEX

Alex-ID: agm003547735 · Space group: R-3 (#148)

Basic Information

Formula
Pu3GeCl3
Alex-ID
agm003547735
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
422.12
ų
Cell a
6.9826
Å
Cell b
6.9826
Å
Cell c
10.7794
Å
α angle
71.10
°
β angle
71.10
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3GeCl3
Pu
6.00 · 42.9%
Ge
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1712
eV/atom
Formation energy
-1.3928
eV/atom
Corrected total energy
-122.2492
eV
Raw total energy
-122.2492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
55.7742
Total magnetisation
33.9876
μB

Additional Information

Prototype ID

AB3C3_345_spg148

Decomposition

Pu2Cl5 Pu5Ge3 Pu

Computed at

2022-03-23 12:05:25.794689

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: agm003547735).

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 agm003547735
data_agm003547735
_cell_length_a     6.98256
_cell_length_b     6.98256
_cell_length_c     10.77943
_cell_angle_alpha  71.10205
_cell_angle_beta   71.10205
_cell_angle_gamma  60.00000
_cell_volume       422.12279
_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 0.25990 0.62775 0.16857 1.00000
  Pu2 Pu 0.94378 0.25990 0.16857 1.00000
  Pu3 Pu 0.62775 0.94378 0.16857 1.00000
  Pu4 Pu 0.37225 0.05622 0.83143 1.00000
  Pu5 Pu 0.05622 0.74010 0.83143 1.00000
  Pu6 Pu 0.74010 0.37225 0.83143 1.00000
  Ge1 Ge 0.33334 0.33334 0.99998 1.00000
  Ge2 Ge 0.66666 0.66666 0.00002 1.00000
  Cl1 Cl 0.46118 0.75736 0.67237 1.00000
  Cl2 Cl 0.75736 0.10908 0.67237 1.00000
  Cl3 Cl 0.10908 0.46118 0.67237 1.00000
  Cl4 Cl 0.89092 0.53882 0.32763 1.00000
  Cl5 Cl 0.24264 0.89092 0.32763 1.00000
  Cl6 Cl 0.53882 0.24264 0.32763 1.00000
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