PuU(TlSe2)3

Alexandria ALEX

Alex-ID: agm071554775 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

PuU(TlSe2)3

Alex-ID

agm071554775

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,707.39

Å³

Cell a

11.9521

Cell b

11.9521

Cell c

11.9521

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuU(TlSe2)3

4.00 · 9.1%

12.00 · 27.3%

24.00 · 54.5%

Energy & Stability

Energy above hull

0.0467

eV/atom

Formation energy

-0.8398

eV/atom

Corrected total energy

-251.6015

Raw total energy

-251.6015

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

61.6189

Total magnetisation

20.0022

μB

Additional Information

Prototype ID

ABC3D6_57_spg198

Decomposition

PuSe2 UTl3Se4

Computed at

2024-09-10 14:23:45.791832

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: agm071554775).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071554775
data_agm071554775
_cell_length_a     11.95210
_cell_length_b     11.95210
_cell_length_c     11.95210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1707.39056
_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 0.12500 0.12500 0.12500 1.00000
  Pu2 Pu 0.37500 0.87500 0.62500 1.00000
  Pu3 Pu 0.87500 0.62500 0.37500 1.00000
  Pu4 Pu 0.62500 0.37500 0.87500 1.00000
  U1 U 0.62500 0.62500 0.62500 1.00000
  U2 U 0.87500 0.37500 0.12500 1.00000
  U3 U 0.37500 0.12500 0.87500 1.00000
  U4 U 0.12500 0.87500 0.37500 1.00000
  Tl1 Tl 0.12500 0.62169 0.62831 1.00000
  Tl2 Tl 0.37500 0.37831 0.12831 1.00000
  Tl3 Tl 0.87500 0.12169 0.87169 1.00000
  Tl4 Tl 0.62500 0.87831 0.37169 1.00000
  Tl5 Tl 0.62831 0.12500 0.62169 1.00000
  Tl6 Tl 0.12831 0.37500 0.37831 1.00000
  Tl7 Tl 0.87169 0.87500 0.12169 1.00000
  Tl8 Tl 0.37169 0.62500 0.87831 1.00000
  Tl9 Tl 0.62169 0.62831 0.12500 1.00000
  Tl10 Tl 0.37831 0.12831 0.37500 1.00000
  Tl11 Tl 0.12169 0.87169 0.87500 1.00000
  Tl12 Tl 0.87831 0.37169 0.62500 1.00000
  Se1 Se 0.37466 0.11393 0.64662 1.00000
  Se2 Se 0.12534 0.88607 0.14662 1.00000
  Se3 Se 0.62534 0.61393 0.85338 1.00000
  Se4 Se 0.87466 0.38607 0.35338 1.00000
  Se5 Se 0.64662 0.37466 0.11393 1.00000
  Se6 Se 0.14662 0.12534 0.88607 1.00000
  Se7 Se 0.85338 0.62534 0.61393 1.00000
  Se8 Se 0.35338 0.87466 0.38607 1.00000
  Se9 Se 0.11393 0.64662 0.37466 1.00000
  Se10 Se 0.88607 0.14662 0.12534 1.00000
  Se11 Se 0.61393 0.85338 0.62534 1.00000
  Se12 Se 0.38607 0.35338 0.87466 1.00000
  Se13 Se 0.36393 0.12466 0.10338 1.00000
  Se14 Se 0.13607 0.87534 0.60338 1.00000
  Se15 Se 0.86393 0.37534 0.89662 1.00000
  Se16 Se 0.63607 0.62466 0.39662 1.00000
  Se17 Se 0.62466 0.39662 0.63607 1.00000
  Se18 Se 0.37534 0.89662 0.86393 1.00000
  Se19 Se 0.87534 0.60338 0.13607 1.00000
  Se20 Se 0.12466 0.10338 0.36393 1.00000
  Se21 Se 0.89662 0.86393 0.37534 1.00000
  Se22 Se 0.39662 0.63607 0.62466 1.00000
  Se23 Se 0.10338 0.36393 0.12466 1.00000
  Se24 Se 0.60338 0.13607 0.87534 1.00000

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