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CsPuTl2Cl5

Alexandria ALEX

Alex-ID: agm005178622 · Space group: Immm (#71)

Basic Information

Formula
CsPuTl2Cl5
Alex-ID
agm005178622
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.58
ų
Cell a
5.4523
Å
Cell b
7.8740
Å
Cell c
9.0875
Å
α angle
115.67
°
β angle
107.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuTl2Cl5
Cs
1.00 · 11.1%
Pu
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-1.7895
eV/atom
Corrected total energy
-42.2961
eV
Raw total energy
-42.2961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
13.8902
Total magnetisation
6.0368
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

PuTl2Cl5 Cs2PuTlCl6 CsPu2Cl6 Tl

Computed at

2023-01-21 10:44:43.307496

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: agm005178622).

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 agm005178622
data_agm005178622
_cell_length_a     5.45227
_cell_length_b     7.87403
_cell_length_c     9.08753
_cell_angle_alpha  115.67289
_cell_angle_beta   107.45679
_cell_angle_gamma  90.00000
_cell_volume       331.57659
_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
  Cs1 Cs 0.00000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.21270 0.21270 0.42540 1.00000
  Tl2 Tl 0.78730 0.78730 0.57460 1.00000
  Cl1 Cl 0.62970 0.87854 0.25939 1.00000
  Cl2 Cl 0.37030 0.12146 0.74061 1.00000
  Cl3 Cl 0.37030 0.61915 0.74061 1.00000
  Cl4 Cl 0.62970 0.38085 0.25939 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
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