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Pu3CCl3

Alexandria ALEX

Alex-ID: agm003545208 · Space group: C2/m (#12)

Basic Information

Formula
Pu3CCl3
Alex-ID
agm003545208
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.67
ų
Cell a
7.7934
Å
Cell b
7.7934
Å
Cell c
6.3529
Å
α angle
96.60
°
β angle
96.60
°
γ angle
115.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3CCl3
Pu
6.00 · 42.9%
C
2.00 · 14.3%
Cl
6.00 · 42.9%

Energy & Stability

Energy above hull
0.3138
eV/atom
Formation energy
-1.1362
eV/atom
Corrected total energy
-127.8694
eV
Raw total energy
-127.8694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
57.5737
Total magnetisation
-12.5349
μB

Additional Information

Prototype ID

AB3C3_326_spg12

Decomposition

Pu2Cl5 Pu4C2Cl5 Pu

Computed at

2022-03-23 15:31:29.921118

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: agm003545208).

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 agm003545208
data_agm003545208
_cell_length_a     7.79336
_cell_length_b     7.79336
_cell_length_c     6.35289
_cell_angle_alpha  96.59973
_cell_angle_beta   96.59973
_cell_angle_gamma  115.96171
_cell_volume       338.66547
_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 0.91290 0.91290 0.23196 1.00000
  Pu2 Pu 0.83317 0.55654 0.70571 1.00000
  Pu3 Pu 0.55654 0.83317 0.70571 1.00000
  Pu4 Pu 0.16683 0.44346 0.29429 1.00000
  Pu5 Pu 0.44346 0.16683 0.29429 1.00000
  Pu6 Pu 0.08710 0.08710 0.76804 1.00000
  C1 C 0.83098 0.83098 0.86558 1.00000
  C2 C 0.16902 0.16902 0.13442 1.00000
  Cl1 Cl 0.59358 0.59358 0.32328 1.00000
  Cl2 Cl 0.17595 0.82405 0.50000 1.00000
  Cl3 Cl 0.82405 0.17595 0.50000 1.00000
  Cl4 Cl 0.27183 0.72817 0.00000 1.00000
  Cl5 Cl 0.72817 0.27183 0.00000 1.00000
  Cl6 Cl 0.40642 0.40642 0.67672 1.00000
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