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PaTl3(SnSe3)2

Alexandria ALEX

Alex-ID: agm040339587 · Space group: C2/m (#12)

Basic Information

Formula
PaTl3(SnSe3)2
Alex-ID
agm040339587
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.90
ų
Cell a
9.9861
Å
Cell b
9.9861
Å
Cell c
9.1640
Å
α angle
74.66
°
β angle
74.66
°
γ angle
24.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl3(SnSe3)2
Pa
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.7082
eV/atom
Corrected total energy
-54.0455
eV
Raw total energy
-54.0455
eV

Electronic Structure

Indirect band gap
0.0205
eV
Direct band gap
0.3215
eV
DOS at Fermi level
1.0067
Total magnetisation
0.0724
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

PaTl3(SnSe3)2

Computed at

2024-10-02 05:16:16.459031

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: agm040339587).

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 agm040339587
data_agm040339587
_cell_length_a     9.98611
_cell_length_b     9.98611
_cell_length_c     9.16404
_cell_angle_alpha  74.65570
_cell_angle_beta   74.65570
_cell_angle_gamma  24.79381
_cell_volume       368.89657
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.82546 0.82546 0.34509 1.00000
  Tl3 Tl 0.17454 0.17454 0.65491 1.00000
  Sn1 Sn 0.82777 0.82777 0.85549 1.00000
  Sn2 Sn 0.17223 0.17223 0.14451 1.00000
  Se1 Se 0.35583 0.35583 0.59583 1.00000
  Se2 Se 0.67426 0.67426 0.92466 1.00000
  Se3 Se 0.64417 0.64417 0.40417 1.00000
  Se4 Se 0.00028 0.00028 0.29279 1.00000
  Se5 Se 0.99972 0.99972 0.70721 1.00000
  Se6 Se 0.32574 0.32574 0.07534 1.00000
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