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Tl2SiSnO4

Alexandria ALEX

Alex-ID: agm004852278 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
Tl2SiSnO4
Alex-ID
agm004852278
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
313.49
ų
Cell a
5.1863
Å
Cell b
8.0149
Å
Cell c
7.5417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SiSnO4
Tl
4.00 · 25.0%
Si
2.00 · 12.5%
Sn
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-1.9587
eV/atom
Corrected total energy
-99.3224
eV
Raw total energy
-93.7041
eV

Electronic Structure

Indirect band gap
1.4351
eV
Direct band gap
2.0324
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_416_spg31

Decomposition

Tl4Si5O12 Tl8Si5O14 Sn3O4 Tl

Computed at

2022-07-19 03:17:18.594575

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: agm004852278).

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 agm004852278
data_agm004852278
_cell_length_a     5.18626
_cell_length_b     8.01490
_cell_length_c     7.54166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.48714
_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 0.48740 0.31747 0.22377 1.00000
  Tl2 Tl 0.48740 0.31747 0.77623 1.00000
  Tl3 Tl 0.98740 0.68253 0.72377 1.00000
  Tl4 Tl 0.98740 0.68253 0.27623 1.00000
  Si1 Si 0.50314 0.91350 0.50000 1.00000
  Si2 Si 0.00314 0.08650 0.00000 1.00000
  Sn1 Sn 0.97644 0.17992 0.50000 1.00000
  Sn2 Sn 0.47644 0.82008 0.00000 1.00000
  O1 O 0.32572 0.06467 0.00000 1.00000
  O2 O 0.82572 0.93533 0.50000 1.00000
  O3 O 0.37546 0.10671 0.50000 1.00000
  O4 O 0.87546 0.89329 0.00000 1.00000
  O5 O 0.42220 0.81480 0.68189 1.00000
  O6 O 0.92220 0.18520 0.18189 1.00000
  O7 O 0.92220 0.18520 0.81811 1.00000
  O8 O 0.42220 0.81480 0.31811 1.00000
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