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PuTl2(Cl2O)2

Alexandria ALEX

Alex-ID: agm004565010 · Space group: C2/m (#12)

Basic Information

Formula
PuTl2(Cl2O)2
Alex-ID
agm004565010
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.70
ų
Cell a
5.5627
Å
Cell b
7.0548
Å
Cell c
7.0548
Å
α angle
64.93
°
β angle
88.83
°
γ angle
88.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2(Cl2O)2
Pu
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-1.9910
eV/atom
Corrected total energy
-51.9154
eV
Raw total energy
-50.5108
eV

Electronic Structure

Indirect band gap
0.0702
eV
Direct band gap
0.1408
eV
DOS at Fermi level
5.7699
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

TlCl2 PuO2

Computed at

2022-06-19 18:59:00.334237

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: agm004565010).

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 agm004565010
data_agm004565010
_cell_length_a     5.56266
_cell_length_b     7.05477
_cell_length_c     7.05477
_cell_angle_alpha  64.92916
_cell_angle_beta   88.82844
_cell_angle_gamma  88.82844
_cell_volume       250.69511
_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 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.23114 0.66240 0.66240 1.00000
  Tl2 Tl 0.76886 0.33760 0.33760 1.00000
  Cl1 Cl 0.28428 0.62844 0.14071 1.00000
  Cl2 Cl 0.71572 0.85929 0.37156 1.00000
  Cl3 Cl 0.71572 0.37156 0.85929 1.00000
  Cl4 Cl 0.28428 0.14071 0.62844 1.00000
  O1 O 0.26788 0.10480 0.10480 1.00000
  O2 O 0.73212 0.89520 0.89520 1.00000
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