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PaTl3(SnTe3)2

Alexandria ALEX

Alex-ID: agm004635406 · Space group: C2/m (#12)

Basic Information

Formula
PaTl3(SnTe3)2
Alex-ID
agm004635406
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.57
ų
Cell a
7.9177
Å
Cell b
7.9177
Å
Cell c
8.3568
Å
α angle
99.05
°
β angle
99.05
°
γ angle
119.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl3(SnTe3)2
Pa
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5040
eV/atom
Corrected total energy
-49.5013
eV
Raw total energy
-49.5013
eV

Electronic Structure

Indirect band gap
0.8601
eV
Direct band gap
0.8870
eV
DOS at Fermi level
-0.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PaTl3(SnTe3)2

Computed at

2022-06-29 20:30:21.821823

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: agm004635406).

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 agm004635406
data_agm004635406
_cell_length_a     7.91770
_cell_length_b     7.91770
_cell_length_c     8.35685
_cell_angle_alpha  99.05338
_cell_angle_beta   99.05338
_cell_angle_gamma  119.81809
_cell_volume       431.56594
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16922 0.83078 0.50000 1.00000
  Tl2 Tl 0.83078 0.16922 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33371 0.66629 0.00000 1.00000
  Sn2 Sn 0.66629 0.33371 0.00000 1.00000
  Te1 Te 0.92965 0.61288 0.78787 1.00000
  Te2 Te 0.75675 0.75675 0.21706 1.00000
  Te3 Te 0.07035 0.38712 0.21213 1.00000
  Te4 Te 0.61288 0.92965 0.78787 1.00000
  Te5 Te 0.24325 0.24325 0.78294 1.00000
  Te6 Te 0.38712 0.07035 0.21213 1.00000
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