Tl5(SnTe3)2

Alexandria ALEX

Alex-ID: agm005654498 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tl5(SnTe3)2

Alex-ID

agm005654498

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

990.10

Å³

Cell a

4.9536

Cell b

13.0392

Cell c

15.3286

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tl5(SnTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0256

eV/atom

Formation energy

-0.2477

eV/atom

Corrected total energy

-83.8143

Raw total energy

-83.8143

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.1199

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

TlSn4Te5 Tl9SnTe6 Tl2SnTe3

Computed at

2023-06-20 23:11:02.899757

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: agm005654498).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005654498
data_agm005654498
_cell_length_a     4.95365
_cell_length_b     13.03918
_cell_length_c     15.32864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       990.10042
_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
  Tl1 Tl 0.50000 0.33011 0.48426 1.00000
  Tl2 Tl 0.50000 0.66989 0.51574 1.00000
  Tl3 Tl 0.50000 0.83011 0.01574 1.00000
  Tl4 Tl 0.50000 0.16989 0.98426 1.00000
  Tl5 Tl 0.50000 0.56900 0.24980 1.00000
  Tl6 Tl 0.50000 0.43100 0.75020 1.00000
  Tl7 Tl 0.50000 0.06900 0.25020 1.00000
  Tl8 Tl 0.50000 0.93100 0.74980 1.00000
  Tl9 Tl 0.50000 0.50000 0.00000 1.00000
  Tl10 Tl 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.32257 0.27747 1.00000
  Sn2 Sn 0.00000 0.67743 0.72253 1.00000
  Sn3 Sn 0.00000 0.82257 0.22253 1.00000
  Sn4 Sn 0.00000 0.17743 0.77747 1.00000
  Te1 Te 0.00000 0.15738 0.39903 1.00000
  Te2 Te 0.00000 0.84262 0.60097 1.00000
  Te3 Te 0.00000 0.65738 0.10097 1.00000
  Te4 Te 0.00000 0.34262 0.89903 1.00000
  Te5 Te 0.50000 0.31437 0.17407 1.00000
  Te6 Te 0.50000 0.68563 0.82593 1.00000
  Te7 Te 0.50000 0.81437 0.32593 1.00000
  Te8 Te 0.50000 0.18563 0.67407 1.00000
  Te9 Te 0.00000 0.49371 0.39396 1.00000
  Te10 Te 0.00000 0.50629 0.60604 1.00000
  Te11 Te 0.00000 0.99371 0.10604 1.00000
  Te12 Te 0.00000 0.00629 0.89396 1.00000

Get direct link