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Pu(TeCl3)2

Alexandria ALEX

Alex-ID: agm097747738 · Space group: P1 (#1)

Basic Information

Formula
Pu(TeCl3)2
Alex-ID
agm097747738
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
375.85
ų
Cell a
5.3741
Å
Cell b
5.3862
Å
Cell c
13.6895
Å
α angle
76.98
°
β angle
102.82
°
γ angle
89.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TeCl3)2
Pu
1.00 · 11.1%
Te
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-1.4023
eV/atom
Corrected total energy
-40.7590
eV
Raw total energy
-40.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.6921
Total magnetisation
-4.1391
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

TeCl4 Te PuCl3

Computed at

2025-04-08 13:49:34

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: agm097747738).

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 agm097747738
data_agm097747738
_cell_length_a     5.37407
_cell_length_b     5.38621
_cell_length_c     13.68946
_cell_angle_alpha  76.97709
_cell_angle_beta   102.82166
_cell_angle_gamma  89.84252
_cell_volume       375.85471
_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 0.39216 0.37873 0.24878 1.00000
  Te1 Te 0.26164 0.05276 0.84890 1.00000
  Te2 Te 0.10566 0.21997 0.64606 1.00000
  Cl1 Cl 0.28294 0.48872 0.05422 1.00000
  Cl2 Cl 0.50156 0.26752 0.44323 1.00000
  Cl3 Cl 0.89336 0.37877 0.25098 1.00000
  Cl4 Cl 0.96808 0.66119 0.63060 1.00000
  Cl5 Cl 0.39139 0.87964 0.24724 1.00000
  Cl6 Cl 0.70321 0.17271 0.87998 1.00000
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