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PaTl2(SnTe2)3

Alexandria ALEX

Alex-ID: agm044155300 · Space group: C2/m (#12)

Basic Information

Formula
PaTl2(SnTe2)3
Alex-ID
agm044155300
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.07
ų
Cell a
8.0865
Å
Cell b
8.0865
Å
Cell c
7.9444
Å
α angle
80.30
°
β angle
99.70
°
γ angle
59.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaTl2(SnTe2)3
Pa
1.00 · 8.3%
Tl
2.00 · 16.7%
Sn
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.4199
eV/atom
Corrected total energy
-50.1289
eV
Raw total energy
-50.1289
eV

Electronic Structure

Indirect band gap
0.1130
eV
Direct band gap
0.1619
eV
DOS at Fermi level
3.7888
Total magnetisation
1.0227
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PaTl3(SnTe3)2 PaTe2 Sn SnTe

Computed at

2024-10-28 17:03:01

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: agm044155300).

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 agm044155300
data_agm044155300
_cell_length_a     8.08650
_cell_length_b     8.08650
_cell_length_c     7.94436
_cell_angle_alpha  80.29568
_cell_angle_beta   99.70432
_cell_angle_gamma  59.90473
_cell_volume       423.07127
_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 0.50000 1.00000
  Tl1 Tl 0.32831 0.32831 0.50000 1.00000
  Tl2 Tl 0.67169 0.67169 0.50000 1.00000
  Sn1 Sn 0.15741 0.15741 0.00000 1.00000
  Sn2 Sn 0.84259 0.84259 0.00000 1.00000
  Sn3 Sn 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.38912 0.91418 0.75315 1.00000
  Te2 Te 0.22455 0.77545 0.24250 1.00000
  Te3 Te 0.61088 0.08582 0.24685 1.00000
  Te4 Te 0.08582 0.61088 0.75315 1.00000
  Te5 Te 0.77545 0.22455 0.75750 1.00000
  Te6 Te 0.91418 0.38912 0.24685 1.00000
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