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Pu(TlTe)5

Alexandria ALEX

Alex-ID: agm003673582 · Space group: C2/m (#12)

Basic Information

Formula
Pu(TlTe)5
Alex-ID
agm003673582
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.96
ų
Cell a
6.4187
Å
Cell b
8.2659
Å
Cell c
9.5563
Å
α angle
108.08
°
β angle
90.00
°
γ angle
112.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(TlTe)5
Pu
1.00 · 9.1%
Tl
5.00 · 45.5%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.3775
eV/atom
Corrected total energy
-46.0240
eV
Raw total energy
-46.0240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
14.5088
Total magnetisation
4.0356
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

PuTe3 PuTlTe2 Tl2Te

Computed at

2022-04-09 19:16:23.883500

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: agm003673582).

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 agm003673582
data_agm003673582
_cell_length_a     6.41870
_cell_length_b     8.26594
_cell_length_c     9.55631
_cell_angle_alpha  108.07715
_cell_angle_beta   90.00000
_cell_angle_gamma  112.84642
_cell_volume       439.96471
_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 0.68754 0.37508 0.31254 1.00000
  Tl2 Tl 0.67680 0.35360 0.84495 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.32320 0.64640 0.15505 1.00000
  Tl5 Tl 0.31246 0.62492 0.68746 1.00000
  Te1 Te 0.85045 0.70091 0.15186 1.00000
  Te2 Te 0.84970 0.69940 0.69099 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.15030 0.30060 0.30901 1.00000
  Te5 Te 0.14955 0.29909 0.84814 1.00000
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