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PuTl2(I2F)2

Alexandria ALEX

Alex-ID: agm004565744 · Space group: C2/m (#12)

Basic Information

Formula
PuTl2(I2F)2
Alex-ID
agm004565744
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.50
ų
Cell a
6.2508
Å
Cell b
7.6293
Å
Cell c
7.6293
Å
α angle
67.76
°
β angle
91.87
°
γ angle
91.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2(I2F)2
Pu
1.00 · 11.1%
Tl
2.00 · 22.2%
I
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-1.5478
eV/atom
Corrected total energy
-42.0365
eV
Raw total energy
-42.0365
eV

Electronic Structure

Indirect band gap
0.2262
eV
Direct band gap
0.2262
eV
DOS at Fermi level
5.7359
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D4_241_spg12

Decomposition

Pu(TlI3)2 TlI PuF3 I

Computed at

2022-06-19 13:53:39.193826

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: agm004565744).

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 agm004565744
data_agm004565744
_cell_length_a     6.25083
_cell_length_b     7.62933
_cell_length_c     7.62933
_cell_angle_alpha  67.75561
_cell_angle_beta   91.87187
_cell_angle_gamma  91.87187
_cell_volume       336.50146
_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 0.27952 0.65001 0.65001 1.00000
  Tl2 Tl 0.72048 0.34999 0.34999 1.00000
  I1 I 0.25812 0.61798 0.13363 1.00000
  I2 I 0.74188 0.86637 0.38202 1.00000
  I3 I 0.74188 0.38202 0.86637 1.00000
  I4 I 0.25812 0.13363 0.61798 1.00000
  F1 F 0.27839 0.11412 0.11412 1.00000
  F2 F 0.72161 0.88588 0.88588 1.00000
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