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PuTl2Se3

Alexandria ALEX

Alex-ID: agm005690693 · Space group: C2/m (#12)

Basic Information

Formula
PuTl2Se3
Alex-ID
agm005690693
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.24
ų
Cell a
7.4639
Å
Cell b
7.4639
Å
Cell c
7.9563
Å
α angle
98.80
°
β angle
98.80
°
γ angle
119.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuTl2Se3
Pu
2.00 · 16.7%
Tl
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8561
eV/atom
Corrected total energy
-69.3458
eV
Raw total energy
-69.3458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
18.1865
Total magnetisation
7.9798
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

PuTl2Se3

Computed at

2023-08-24 21:39:25.557212

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: agm005690693).

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 agm005690693
data_agm005690693
_cell_length_a     7.46386
_cell_length_b     7.46387
_cell_length_c     7.95634
_cell_angle_alpha  98.79867
_cell_angle_beta   98.79894
_cell_angle_gamma  119.33821
_cell_volume       368.24064
_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 0.00214 0.99786 1.00000 1.00000
  Pu2 Pu 0.66452 0.33548 0.00000 1.00000
  Tl1 Tl 0.83336 0.16664 0.50000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Tl3 Tl 0.17870 0.82130 0.50000 1.00000
  Tl4 Tl 0.48799 0.51201 0.50000 1.00000
  Se1 Se 0.63897 0.97232 0.79954 1.00000
  Se2 Se 0.02768 0.36102 0.20046 1.00000
  Se3 Se 0.88638 0.59423 0.78472 1.00000
  Se4 Se 0.26088 0.21971 0.78471 1.00000
  Se5 Se 0.40577 0.11362 0.21528 1.00000
  Se6 Se 0.78029 0.73912 0.21529 1.00000
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