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Pu2Tl3SnS6

Alexandria ALEX

Alex-ID: agm004635283 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Tl3SnS6
Alex-ID
agm004635283
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.59
ų
Cell a
7.1167
Å
Cell b
7.1167
Å
Cell c
7.7519
Å
α angle
98.73
°
β angle
98.73
°
γ angle
119.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Tl3SnS6
Pu
2.00 · 16.7%
Tl
3.00 · 25.0%
Sn
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.2887
eV/atom
Corrected total energy
-79.9940
eV
Raw total energy
-76.0133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.1307
Total magnetisation
8.9998
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pu3(TlS3)2 PuTlS2 Tl4SnS4 SnS

Computed at

2022-06-30 04:42:23.185987

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: agm004635283).

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 agm004635283
data_agm004635283
_cell_length_a     7.11668
_cell_length_b     7.11668
_cell_length_c     7.75194
_cell_angle_alpha  98.73090
_cell_angle_beta   98.73090
_cell_angle_gamma  119.83260
_cell_volume       324.59387
_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 0.33287 0.66713 0.00000 1.00000
  Pu2 Pu 0.66713 0.33287 0.00000 1.00000
  Tl1 Tl 0.16240 0.83760 0.50000 1.00000
  Tl2 Tl 0.83760 0.16240 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.93332 0.58071 0.79976 1.00000
  S2 S 0.71235 0.71235 0.19415 1.00000
  S3 S 0.06668 0.41929 0.20024 1.00000
  S4 S 0.58071 0.93332 0.79976 1.00000
  S5 S 0.28765 0.28765 0.80585 1.00000
  S6 S 0.41929 0.06668 0.20024 1.00000
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