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PrTl3(SnSe3)2

Alexandria ALEX

Alex-ID: agm004635154 · Space group: C2/m (#12)

Basic Information

Formula
PrTl3(SnSe3)2
Alex-ID
agm004635154
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
358.20
ų
Cell a
7.3712
Å
Cell b
7.3712
Å
Cell c
8.0193
Å
α angle
98.81
°
β angle
98.81
°
γ angle
120.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl3(SnSe3)2
Pr
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-0.6931
eV/atom
Corrected total energy
-49.1492
eV
Raw total energy
-49.1492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
7.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlSn4Se5 Tl2SnSe3 PrTlSe2

Computed at

2022-06-29 13:26:47.215169

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: agm004635154).

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 agm004635154
data_agm004635154
_cell_length_a     7.37116
_cell_length_b     7.37116
_cell_length_c     8.01926
_cell_angle_alpha  98.80919
_cell_angle_beta   98.80919
_cell_angle_gamma  120.23995
_cell_volume       358.20077
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16203 0.83797 0.50000 1.00000
  Tl2 Tl 0.83797 0.16203 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33274 0.66726 0.00000 1.00000
  Sn2 Sn 0.66726 0.33274 0.00000 1.00000
  Se1 Se 0.92764 0.58551 0.78609 1.00000
  Se2 Se 0.72395 0.72395 0.20661 1.00000
  Se3 Se 0.07236 0.41449 0.21391 1.00000
  Se4 Se 0.58551 0.92764 0.78609 1.00000
  Se5 Se 0.27605 0.27605 0.79339 1.00000
  Se6 Se 0.41449 0.07236 0.21391 1.00000
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