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TaTl3(SnSe3)2

Alexandria ALEX

Alex-ID: agm004635141 · Space group: C2/m (#12)

Basic Information

Formula
TaTl3(SnSe3)2
Alex-ID
agm004635141
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.10
ų
Cell a
7.2474
Å
Cell b
7.2474
Å
Cell c
7.8444
Å
α angle
98.81
°
β angle
98.81
°
γ angle
119.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl3(SnSe3)2
Ta
1.00 · 8.3%
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.5378
eV/atom
Corrected total energy
-54.3538
eV
Raw total energy
-54.3538
eV

Electronic Structure

Indirect band gap
0.6273
eV
Direct band gap
0.7269
eV
DOS at Fermi level
-0.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

TaTl3Se4 SnSe

Computed at

2022-06-29 13:25:23.844493

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: agm004635141).

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 agm004635141
data_agm004635141
_cell_length_a     7.24737
_cell_length_b     7.24737
_cell_length_c     7.84441
_cell_angle_alpha  98.80696
_cell_angle_beta   98.80696
_cell_angle_gamma  119.63929
_cell_volume       341.10048
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.16995 0.83005 0.50000 1.00000
  Tl2 Tl 0.83005 0.16995 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.33340 0.66660 0.00000 1.00000
  Sn2 Sn 0.66660 0.33340 0.00000 1.00000
  Se1 Se 0.93384 0.63587 0.80178 1.00000
  Se2 Se 0.77131 0.77131 0.20483 1.00000
  Se3 Se 0.06616 0.36413 0.19822 1.00000
  Se4 Se 0.63587 0.93384 0.80178 1.00000
  Se5 Se 0.22869 0.22869 0.79517 1.00000
  Se6 Se 0.36413 0.06616 0.19822 1.00000
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