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Pu(TlBr4)2

Alexandria ALEX

Alex-ID: agm005978596 · Space group: C2/m (#12)

Basic Information

Formula
Pu(TlBr4)2
Alex-ID
agm005978596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
491.03
ų
Cell a
7.2976
Å
Cell b
8.4944
Å
Cell c
8.4944
Å
α angle
90.70
°
β angle
75.31
°
γ angle
75.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TlBr4)2
Pu
1.00 · 9.1%
Tl
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.8271
eV/atom
Corrected total energy
-41.5456
eV
Raw total energy
-41.5456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
13.1773
Total magnetisation
3.8316
μB

Additional Information

Prototype ID

AB2C8_614_spg12

Decomposition

Pu(TlBr3)2 Br

Computed at

2023-09-25 02:43:19

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: agm005978596).

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 agm005978596
data_agm005978596
_cell_length_a     7.29760
_cell_length_b     8.49438
_cell_length_c     8.49438
_cell_angle_alpha  90.69942
_cell_angle_beta   75.30726
_cell_angle_gamma  75.30728
_cell_volume       491.03034
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.18211 0.30489 0.30489 1.00000
  Tl2 Tl 0.81789 0.69511 0.69511 1.00000
  Br1 Br 0.84708 0.04864 0.73402 1.00000
  Br2 Br 0.15292 0.26598 0.95136 1.00000
  Br3 Br 0.66362 0.19780 0.19780 1.00000
  Br4 Br 0.33638 0.80220 0.80220 1.00000
  Br5 Br 0.84708 0.73402 0.04864 1.00000
  Br6 Br 0.15292 0.95136 0.26598 1.00000
  Br7 Br 0.22943 0.53606 0.53606 1.00000
  Br8 Br 0.77057 0.46394 0.46394 1.00000
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