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PuGeCl

Alexandria ALEX

Alex-ID: agm005677923 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PuGeCl
Alex-ID
agm005677923
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.89
ų
Cell a
4.2070
Å
Cell b
4.2070
Å
Cell c
10.7074
Å
α angle
90.16
°
β angle
101.16
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuGeCl
Pu
2.00 · 33.3%
Ge
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0936
eV/atom
Formation energy
-1.2384
eV/atom
Corrected total energy
-47.8366
eV
Raw total energy
-47.8366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.9709
Total magnetisation
11.3419
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

Pu2Cl5 Pu3Ge5

Computed at

2023-06-17 04:49:35.755859

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: agm005677923).

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 agm005677923
data_agm005677923
_cell_length_a     4.20702
_cell_length_b     4.20702
_cell_length_c     10.70738
_cell_angle_alpha  90.16211
_cell_angle_beta   101.16221
_cell_angle_gamma  120.00629
_cell_volume       159.89428
_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 0.86616 0.43152 0.29768 1.00000
  Pu2 Pu 0.13384 0.56848 0.70232 1.00000
  Ge1 Ge 0.30982 0.15462 0.46444 1.00000
  Ge2 Ge 0.69018 0.84538 0.53556 1.00000
  Cl1 Cl 0.56229 0.28374 0.84603 1.00000
  Cl2 Cl 0.43771 0.71626 0.15397 1.00000
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