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ScTl3(SnTe3)2

Alexandria ALEX

Alex-ID: agm004635386 · Space group: C2/m (#12)

Basic Information

Formula
ScTl3(SnTe3)2
Alex-ID
agm004635386
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.54
ų
Cell a
7.6702
Å
Cell b
7.6702
Å
Cell c
8.2692
Å
α angle
98.90
°
β angle
98.90
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTl3(SnTe3)2
Sc
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.4744
eV/atom
Corrected total energy
-45.9795
eV
Raw total energy
-45.9795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.8315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TlSn4Te5 Tl2SnTe3 ScTlTe2

Computed at

2022-07-02 06:37:46.359396

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: agm004635386).

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 agm004635386
data_agm004635386
_cell_length_a     7.67017
_cell_length_b     7.67017
_cell_length_c     8.26917
_cell_angle_alpha  98.89686
_cell_angle_beta   98.89686
_cell_angle_gamma  119.80894
_cell_volume       401.54066
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17313 0.82687 0.50000 1.00000
  Tl2 Tl 0.82687 0.17313 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33498 0.66502 0.00000 1.00000
  Sn2 Sn 0.66502 0.33498 0.00000 1.00000
  Te1 Te 0.93095 0.61239 0.79034 1.00000
  Te2 Te 0.75424 0.75424 0.21435 1.00000
  Te3 Te 0.06905 0.38761 0.20966 1.00000
  Te4 Te 0.61239 0.93095 0.79034 1.00000
  Te5 Te 0.24576 0.24576 0.78565 1.00000
  Te6 Te 0.38761 0.06905 0.20966 1.00000
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