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Pu(TlCl2)2

Alexandria ALEX

Alex-ID: agm096076192 · Space group: P2/m (#10)

Basic Information

Formula
Pu(TlCl2)2
Alex-ID
agm096076192
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.97
ų
Cell a
8.8436
Å
Cell b
4.1511
Å
Cell c
6.2783
Å
α angle
90.00
°
β angle
98.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TlCl2)2
Pu
1.00 · 14.3%
Tl
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-1.6432
eV/atom
Corrected total energy
-35.5821
eV
Raw total energy
-35.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
12.3751
Total magnetisation
5.4005
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

PuTl2Cl5 Pu2TlCl6 Tl

Computed at

2025-04-10 16:15:50

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: agm096076192).

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 agm096076192
data_agm096076192
_cell_length_a     8.84360
_cell_length_b     4.15108
_cell_length_c     6.27827
_cell_angle_alpha  90.00000
_cell_angle_beta   98.45847
_cell_angle_gamma  90.00000
_cell_volume       227.97138
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.35262 0.50000 0.17787 1.00000
  Cl2 Cl 0.25691 0.00000 0.67632 1.00000
  Cl3 Cl 0.74309 0.00000 0.32368 1.00000
  Cl4 Cl 0.64738 0.50000 0.82213 1.00000
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